1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone

C131H138F20N20O5 — CID 161348934

IUPAC1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone
SMILESCC1(F)CCN(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.C[C@H]1CCN(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.N#CC1(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)CC1.O=C(C[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)c(C(F)(F)F)cc2F)C1)N1CCCCC1.O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)c(C(F)(F)F)cc2F)C1)N1CCCCC1
InChIInChI=1S/2C27H29F5N4O.C26H28F4N4O.C26H29F3N4O.C25H23F3N4O/c2*28-18-12-19-20(15-34-26(19)33-14-18)25-21(27(30,31)32)13-22(29)23(35-25)10-16-5-4-6-17(9-16)11-24(37)36-7-2-1-3-8-36;1-26(30)5-6-34(14-26)23(35)9-16-4-2-3-15(7-16)8-22-20(28)11-21(29)24(33-22)19-13-32-25-18(19)10-17(27)12-31-25;1-15-5-6-33(14-15)24(34)9-17-4-2-3-16(7-17)8-23-21(28)11-22(29)25(32-23)20-13-31-26-19(20)10-18(27)12-30-26;26-16-9-17-18(12-31-24(17)30-11-16)23-20(28)10-19(27)21(32-23)7-14-2-1-3-15(6-14)8-22(33)25(13-29)4-5-25/h2*12-17H,1-11H2,(H,33,34);10-13,15-16H,2-9,14H2,1H3,(H,31,32);10-13,15-17H,2-9,14H2,1H3,(H,30,31);9-12,14-15H,1-8H2,(H,30,31)/t2*16-,17+;15-,16+,26?;15-,16-,17+;14-,15+/m10000/s1
InChIKeyVNRGZOAAOOHIDZ-OXYNGRPESA-N
MW2452.64 g/mol
LogP30.39
Rot. Bonds26

About 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone

1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone (PubChem CID 161348934) has the molecular formula C131H138F20N20O5 and a molecular weight of 2452.64 g/mol. Its IUPAC name is 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone
PubChem CID161348934
Molecular FormulaC131H138F20N20O5
Molecular Weight2452.64 g/mol
Exact Mass2451.08
IUPAC Name1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone
SMILESCC1(F)CCN(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.C[C@H]1CCN(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.N#CC1(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)CC1.O=C(C[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)c(C(F)(F)F)cc2F)C1)N1CCCCC1.O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)c(C(F)(F)F)cc2F)C1)N1CCCCC1
InChIInChI=1S/2C27H29F5N4O.C26H28F4N4O.C26H29F3N4O.C25H23F3N4O/c2*28-18-12-19-20(15-34-26(19)33-14-18)25-21(27(30,31)32)13-22(29)23(35-25)10-16-5-4-6-17(9-16)11-24(37)36-7-2-1-3-8-36;1-26(30)5-6-34(14-26)23(35)9-16-4-2-3-15(7-16)8-22-20(28)11-21(29)24(33-22)19-13-32-25-18(19)10-17(27)12-31-25;1-15-5-6-33(14-15)24(34)9-17-4-2-3-16(7-17)8-23-21(28)11-22(29)25(32-23)20-13-31-26-19(20)10-18(27)12-30-26;26-16-9-17-18(12-31-24(17)30-11-16)23-20(28)10-19(27)21(32-23)7-14-2-1-3-15(6-14)8-22(33)25(13-29)4-5-25/h2*12-17H,1-11H2,(H,33,34);10-13,15-16H,2-9,14H2,1H3,(H,31,32);10-13,15-17H,2-9,14H2,1H3,(H,30,31);9-12,14-15H,1-8H2,(H,30,31)/t2*16-,17+;15-,16+,26?;15-,16-,17+;14-,15+/m10000/s1
InChIKeyVNRGZOAAOOHIDZ-OXYNGRPESA-N
XLogP30.39
TPSA329.95 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.64
LogP ≤ 530.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone?
The IUPAC name of 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone (CID 161348934) is 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone is CC1(F)CCN(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.C[C@H]1CCN(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.N#CC1(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)CC1.O=C(C[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)c(C(F)(F)F)cc2F)C1)N1CCCCC1.O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)c(C(F)(F)F)cc2F)C1)N1CCCCC1.
What is the InChIKey of 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone?
The InChIKey is VNRGZOAAOOHIDZ-OXYNGRPESA-N. The full InChI is InChI=1S/2C27H29F5N4O.C26H28F4N4O.C26H29F3N4O.C25H23F3N4O/c2*28-18-12-19-20(15-34-26(19)33-14-18)25-21(27(30,31)32)13-22(29)23(35-25)10-16-5-4-6-17(9-16)11-24(37)36-7-2-1-3-8-36;1-26(30)5-6-34(14-26)23(35)9-16-4-2-3-15(7-16)8-22-20(28)11-21(29)24(33-22)19-13-32-25-18(19)10-17(27)12-31-25;1-15-5-6-33(14-15)24(34)9-17-4-2-3-16(7-17)8-23-21(28)11-22(29)25(32-23)20-13-31-26-19(20)10-18(27)12-30-26;26-16-9-17-18(12-31-24(17)30-11-16)23-20(28)10-19(27)21(32-23)7-14-2-1-3-15(6-14)8-22(33)25(13-29)4-5-25/h2*12-17H,1-11H2,(H,33,34);10-13,15-16H,2-9,14H2,1H3,(H,31,32);10-13,15-17H,2-9,14H2,1H3,(H,30,31);9-12,14-15H,1-8H2,(H,30,31)/t2*16-,17+;15-,16+,26?;15-,16-,17+;14-,15+/m10000/s1.
What are the key properties of 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone?
1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone has a molecular weight of 2452.64 g/mol, XLogP of 30.39, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]acetyl]cyclopropane-1-carbonitrile;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-(3-fluoro-3-methylpyrrolidin-1-yl)ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;2-[(1S,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 161348934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).