[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C49H51F3N14O2 — CID 155131917

About [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 155131917) has the molecular formula C49H51F3N14O2 and a molecular weight of 925.04 g/mol. Its IUPAC name is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• PubChem CID: 155131917
• Molecular Formula: C49H51F3N14O2
• Molecular Weight: 925.04 g/mol
• Exact Mass: 924.43
• IUPAC Name: [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• SMILES: CCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7CC[C@@H]8CCN[C@@H]8C7)cnc6n4C)n5CC(F)(F)F)C3)cnc21
• InChI: InChI=1S/C49H51F3N14O2/c1-3-64-44-37(60-46(64)40-19-30-6-4-12-54-41(30)65(40)24-28-8-9-28)18-33(22-56-44)47(67)62-14-5-7-34(25-62)58-35-16-31-20-39(66(27-49(50,51)52)42(31)57-23-35)45-59-36-17-32(21-55-43(36)61(45)2)48(68)63-15-11-29-10-13-53-38(29)26-63/h4,6,12,16-23,28-29,34,38,53,58H,3,5,7-11,13-15,24-27H2,1-2H3/t29-,34+,38+/m0/s1
• InChIKey: GINOZSYWUIRSPW-DCYDCGNJSA-N
• XLogP: 7.28
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.04
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 155131917) is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

What is the SMILES notation for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The canonical SMILES for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is CCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7CC[C@@H]8CCN[C@@H]8C7)cnc6n4C)n5CC(F)(F)F)C3)cnc21.

What is the InChIKey of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The InChIKey is GINOZSYWUIRSPW-DCYDCGNJSA-N. The full InChI is InChI=1S/C49H51F3N14O2/c1-3-64-44-37(60-46(64)40-19-30-6-4-12-54-41(30)65(40)24-28-8-9-28)18-33(22-56-44)47(67)62-14-5-7-34(25-62)58-35-16-31-20-39(66(27-49(50,51)52)42(31)57-23-35)45-59-36-17-32(21-55-43(36)61(45)2)48(68)63-15-11-29-10-13-53-38(29)26-63/h4,6,12,16-23,28-29,34,38,53,58H,3,5,7-11,13-15,24-27H2,1-2H3/t29-,34+,38+/m0/s1.

What are the key properties of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 925.04 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 155131917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).