3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone

C142H132F13N25O7S — CID 161333090

About 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone

3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 161333090) has the molecular formula C142H132F13N25O7S and a molecular weight of 2579.83 g/mol. Its IUPAC name is 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

• Compound Name: 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone
• PubChem CID: 161333090
• Molecular Formula: C142H132F13N25O7S
• Molecular Weight: 2579.83 g/mol
• Exact Mass: 2578.03
• IUPAC Name: 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone
• SMILES: Cc1cc(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)cs1.Fc1cnc2[nH]cc(-c3cc(CC4CC5CCC4CC5)ccn3)c2c1.O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)c(F)cc2F)C1)C1=CCC=C1.O=C=O.[C-]#[N+]c1cc(F)c(N[C@@H]2C3CCC(CC3)[C@H]2C(C)=O)cc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H]2C3CCC(CC3)[C@@H]2C(C)=O)cc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H]2C3CCC(CC3)[C@@H]2C(C)=O)cc1-c1c[nH]c2ncc(F)cc12
• InChI: InChI=1S/C24H22F3N5OS.C24H22F3N5O.3C24H22F2N4O.C21H22FN3.CO2/c1-12-5-13(11-34-12)24(33)31-16-4-2-3-15(7-16)30-23-20(27)8-19(26)21(32-23)18-10-29-22-17(18)6-14(25)9-28-22;25-14-8-17-18(12-29-22(17)28-11-14)21-19(26)10-20(27)23(32-21)30-15-6-3-7-16(9-15)31-24(33)13-4-1-2-5-13;3*1-12(31)22-13-3-5-14(6-4-13)23(22)30-21-8-16(20(27-2)9-19(21)26)18-11-29-24-17(18)7-15(25)10-28-24;22-17-10-18-19(12-25-21(18)24-11-17)20-9-14(5-6-23-20)8-16-7-13-1-3-15(16)4-2-13;2-1-3/h5-6,8-11,15-16H,2-4,7H2,1H3,(H,28,29)(H,30,32)(H,31,33);1,4-5,8,10-12,15-16H,2-3,6-7,9H2,(H,28,29)(H,30,32)(H,31,33);3*7-11,13-14,22-23,30H,3-6H2,1H3,(H,28,29);5-6,9-13,15-16H,1-4,7-8H2,(H,24,25);/t2*15?,16-;3*13?,14?,22-,23-;;/m11100../s1
• InChIKey: VLRGNBKADPQHSJ-SLJXMFBTSA-N
• XLogP: 32.48
• TPSA: 427.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2579.83
LogP ≤ 5	32.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone?

The IUPAC name of 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone (CID 161333090) is 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone.

What is the SMILES notation for 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone?

The canonical SMILES for 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone is Cc1cc(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)cs1.Fc1cnc2[nH]cc(-c3cc(CC4CC5CCC4CC5)ccn3)c2c1.O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)c(F)cc2F)C1)C1=CCC=C1.O=C=O.[C-]#[N+]c1cc(F)c(N[C@@H]2C3CCC(CC3)[C@H]2C(C)=O)cc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H]2C3CCC(CC3)[C@@H]2C(C)=O)cc1-c1c[nH]c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H]2C3CCC(CC3)[C@@H]2C(C)=O)cc1-c1c[nH]c2ncc(F)cc12.

What is the InChIKey of 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone?

The InChIKey is VLRGNBKADPQHSJ-SLJXMFBTSA-N. The full InChI is InChI=1S/C24H22F3N5OS.C24H22F3N5O.3C24H22F2N4O.C21H22FN3.CO2/c1-12-5-13(11-34-12)24(33)31-16-4-2-3-15(7-16)30-23-20(27)8-19(26)21(32-23)18-10-29-22-17(18)6-14(25)9-28-22;25-14-8-17-18(12-29-22(17)28-11-14)21-19(26)10-20(27)23(32-21)30-15-6-3-7-16(9-15)31-24(33)13-4-1-2-5-13;3*1-12(31)22-13-3-5-14(6-4-13)23(22)30-21-8-16(20(27-2)9-19(21)26)18-11-29-24-17(18)7-15(25)10-28-24;22-17-10-18-19(12-25-21(18)24-11-17)20-9-14(5-6-23-20)8-16-7-13-1-3-15(16)4-2-13;2-1-3/h5-6,8-11,15-16H,2-4,7H2,1H3,(H,28,29)(H,30,32)(H,31,33);1,4-5,8,10-12,15-16H,2-3,6-7,9H2,(H,28,29)(H,30,32)(H,31,33);3*7-11,13-14,22-23,30H,3-6H2,1H3,(H,28,29);5-6,9-13,15-16H,1-4,7-8H2,(H,24,25);/t2*15?,16-;3*13?,14?,22-,23-;;/m11100../s1.

What are the key properties of 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone?

3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 2579.83 g/mol, XLogP of 32.48, 25 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;carbon dioxide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopenta-1,4-diene-1-carboxamide;N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-methylthiophene-3-carboxamide;bis(1-[(2S,3S)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone);1-[(2R,3R)-3-[2-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-isocyanoanilino]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 161333090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).