3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C156H169F5N22O18 — CID 164962882

IUPAC3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccccc2)C1.CN1C(=O)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccccc4)c3=O)CC2)[C@@H]1c1ccccc1.O=C([C@@H]1CC(F)(F)CC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CO)cc3)c2=O)CC1.O=C([C@@H]1CC(F)(F)CC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.O=C([C@@H]1CCCC[C@H]1n1cccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C33H37FN4O4.C32H34F2N4O4.C31H32F2N4O3.C31H33N5O4.C29H33N5O3/c1-32(34)13-11-26(28(19-32)24-5-3-2-4-6-24)30(40)36-17-14-33(42,15-18-36)21-37-22-35-29-27(31(37)41)12-16-38(29)25-9-7-23(20-39)8-10-25;33-32(34)12-10-25(23-4-2-1-3-5-23)27(18-32)30(41)36-16-13-31(42,14-17-36)20-37-21-35-28-26(29(37)40)11-15-38(28)24-8-6-22(19-39)7-9-24;32-31(33)13-11-24(22-7-3-1-4-8-22)26(19-31)29(39)35-17-14-30(40,15-18-35)20-36-21-34-27-25(28(36)38)12-16-37(27)23-9-5-2-6-10-23;1-33-26(37)13-12-24(27(33)22-8-4-2-5-9-22)29(38)34-18-15-31(40,16-19-34)20-35-21-32-28-25(30(35)39)14-17-36(28)23-10-6-3-7-11-23;35-27(23-10-4-5-11-25(23)31-15-6-7-16-31)32-18-13-29(37,14-19-32)20-33-21-30-26-24(28(33)36)12-17-34(26)22-8-2-1-3-9-22/h2-10,12,16,22,26,28,39,42H,11,13-15,17-21H2,1H3;1-9,11,15,21,25,27,39,42H,10,12-14,16-20H2;1-10,12,16,21,24,26,40H,11,13-15,17-20H2;2-11,14,17,21,24,27,40H,12-13,15-16,18-20H2,1H3;1-3,6-9,12,15-17,21,23,25,37H,4-5,10-11,13-14,18-20H2/t26-,28+,32?;25-,27+;24-,26+;24-,27+;23-,25-/m10011/s1
InChIKeyCBVBRDSKYSFTQR-UNYXHPGLSA-N
MW2735.19 g/mol
LogP20.28
Rot. Bonds27

About 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 164962882) has the molecular formula C156H169F5N22O18 and a molecular weight of 2735.19 g/mol. Its IUPAC name is 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID164962882
Molecular FormulaC156H169F5N22O18
Molecular Weight2735.19 g/mol
Exact Mass2733.29
IUPAC Name3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccccc2)C1.CN1C(=O)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccccc4)c3=O)CC2)[C@@H]1c1ccccc1.O=C([C@@H]1CC(F)(F)CC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CO)cc3)c2=O)CC1.O=C([C@@H]1CC(F)(F)CC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.O=C([C@@H]1CCCC[C@H]1n1cccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C33H37FN4O4.C32H34F2N4O4.C31H32F2N4O3.C31H33N5O4.C29H33N5O3/c1-32(34)13-11-26(28(19-32)24-5-3-2-4-6-24)30(40)36-17-14-33(42,15-18-36)21-37-22-35-29-27(31(37)41)12-16-38(29)25-9-7-23(20-39)8-10-25;33-32(34)12-10-25(23-4-2-1-3-5-23)27(18-32)30(41)36-16-13-31(42,14-17-36)20-37-21-35-28-26(29(37)40)11-15-38(28)24-8-6-22(19-39)7-9-24;32-31(33)13-11-24(22-7-3-1-4-8-22)26(19-31)29(39)35-17-14-30(40,15-18-35)20-36-21-34-27-25(28(36)38)12-16-37(27)23-9-5-2-6-10-23;1-33-26(37)13-12-24(27(33)22-8-4-2-5-9-22)29(38)34-18-15-31(40,16-19-34)20-35-21-32-28-25(30(35)39)14-17-36(28)23-10-6-3-7-11-23;35-27(23-10-4-5-11-25(23)31-15-6-7-16-31)32-18-13-29(37,14-19-32)20-33-21-30-26-24(28(33)36)12-17-34(26)22-8-2-1-3-9-22/h2-10,12,16,22,26,28,39,42H,11,13-15,17-21H2,1H3;1-9,11,15,21,25,27,39,42H,10,12-14,16-20H2;1-10,12,16,21,24,26,40H,11,13-15,17-20H2;2-11,14,17,21,24,27,40H,12-13,15-16,18-20H2,1H3;1-3,6-9,12,15-17,21,23,25,37H,4-5,10-11,13-14,18-20H2/t26-,28+,32?;25-,27+;24-,26+;24-,27+;23-,25-/m10011/s1
InChIKeyCBVBRDSKYSFTQR-UNYXHPGLSA-N
XLogP20.28
TPSA467.50 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002735.19
LogP ≤ 520.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Analyze 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

4-[5-(4-Fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-2-carboxamide
CID 164953802
[1-[3-(Aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;4-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 164993808
3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 164999758
[1-[3-(Aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 165040438
[1-[3-(1-Hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[3-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 165084452
4-[5-(4-Fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone;[1-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 167562286

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 164962882) is 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is CC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccccc2)C1.CN1C(=O)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccccc4)c3=O)CC2)[C@@H]1c1ccccc1.O=C([C@@H]1CC(F)(F)CC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CO)cc3)c2=O)CC1.O=C([C@@H]1CC(F)(F)CC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.O=C([C@@H]1CCCC[C@H]1n1cccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CBVBRDSKYSFTQR-UNYXHPGLSA-N. The full InChI is InChI=1S/C33H37FN4O4.C32H34F2N4O4.C31H32F2N4O3.C31H33N5O4.C29H33N5O3/c1-32(34)13-11-26(28(19-32)24-5-3-2-4-6-24)30(40)36-17-14-33(42,15-18-36)21-37-22-35-29-27(31(37)41)12-16-38(29)25-9-7-23(20-39)8-10-25;33-32(34)12-10-25(23-4-2-1-3-5-23)27(18-32)30(41)36-16-13-31(42,14-17-36)20-37-21-35-28-26(29(37)40)11-15-38(28)24-8-6-22(19-39)7-9-24;32-31(33)13-11-24(22-7-3-1-4-8-22)26(19-31)29(39)35-17-14-30(40,15-18-35)20-36-21-34-27-25(28(36)38)12-16-37(27)23-9-5-2-6-10-23;1-33-26(37)13-12-24(27(33)22-8-4-2-5-9-22)29(38)34-18-15-31(40,16-19-34)20-35-21-32-28-25(30(35)39)14-17-36(28)23-10-6-3-7-11-23;35-27(23-10-4-5-11-25(23)31-15-6-7-16-31)32-18-13-29(37,14-19-32)20-33-21-30-26-24(28(33)36)12-17-34(26)22-8-2-1-3-9-22/h2-10,12,16,22,26,28,39,42H,11,13-15,17-21H2,1H3;1-9,11,15,21,25,27,39,42H,10,12-14,16-20H2;1-10,12,16,21,24,26,40H,11,13-15,17-20H2;2-11,14,17,21,24,27,40H,12-13,15-16,18-20H2,1H3;1-3,6-9,12,15-17,21,23,25,37H,4-5,10-11,13-14,18-20H2/t26-,28+,32?;25-,27+;24-,26+;24-,27+;23-,25-/m10011/s1.
What are the key properties of 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 2735.19 g/mol, XLogP of 20.28, 27 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164962882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).