7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C41H42FN7O5S — CID 138608153

IUPAC7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(F)c(OC)c6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C41H42FN7O5S/c1-53-35-20-29(9-10-34(35)42)49-17-13-32-37(49)45-26-48(40(32)51)25-41(52)14-18-47(19-15-41)39(50)31-12-16-46(24-33(31)27-6-4-3-5-7-27)23-30-22-44-38(55-30)28-8-11-36(54-2)43-21-28/h3-11,13,17,20-22,26,31,33,52H,12,14-16,18-19,23-25H2,1-2H3/t31-,33+/m1/s1
InChIKeyVAIDITVFUNYEMJ-VTIYRKAUSA-N
MW763.90 g/mol
LogP5.52
Rot. Bonds10

About 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608153) has the molecular formula C41H42FN7O5S and a molecular weight of 763.90 g/mol. Its IUPAC name is 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138608153
Molecular FormulaC41H42FN7O5S
Molecular Weight763.90 g/mol
Exact Mass763.30
IUPAC Name7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(F)c(OC)c6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C41H42FN7O5S/c1-53-35-20-29(9-10-34(35)42)49-17-13-32-37(49)45-26-48(40(32)51)25-41(52)14-18-47(19-15-41)39(50)31-12-16-46(24-33(31)27-6-4-3-5-7-27)23-30-22-44-38(55-30)28-8-11-36(54-2)43-21-28/h3-11,13,17,20-22,26,31,33,52H,12,14-16,18-19,23-25H2,1-2H3/t31-,33+/m1/s1
InChIKeyVAIDITVFUNYEMJ-VTIYRKAUSA-N
XLogP5.52
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138608153) is 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(F)c(OC)c6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VAIDITVFUNYEMJ-VTIYRKAUSA-N. The full InChI is InChI=1S/C41H42FN7O5S/c1-53-35-20-29(9-10-34(35)42)49-17-13-32-37(49)45-26-48(40(32)51)25-41(52)14-18-47(19-15-41)39(50)31-12-16-46(24-33(31)27-6-4-3-5-7-27)23-30-22-44-38(55-30)28-8-11-36(54-2)43-21-28/h3-11,13,17,20-22,26,31,33,52H,12,14-16,18-19,23-25H2,1-2H3/t31-,33+/m1/s1.
What are the key properties of 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 763.90 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).