N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide

C35H40F2N8O3 — CID 164556305

About N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 164556305) has the molecular formula C35H40F2N8O3 and a molecular weight of 658.75 g/mol. Its IUPAC name is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 164556305
• Molecular Formula: C35H40F2N8O3
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.32
• IUPAC Name: N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC6C(C5)C6(F)F)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C35H40F2N8O3/c1-17(39-34(47)42-15-23-24(16-42)35(23,36)37)26-8-6-20-10-28(43(32(20)40-26)14-19-4-5-19)31-18(2)44-29(41-31)11-21(12-30(44)48-3)33(46)45-22-7-9-27(45)25(38)13-22/h6,8,10-12,17,19,22-25,27H,4-5,7,9,13-16,38H2,1-3H3,(H,39,47)/t17-,22+,23?,24?,25-,27-/m1/s1
• InChIKey: MBORORBFVHHJOV-MNVUXICHSA-N
• XLogP: 4.75
• TPSA: 123.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 164556305) is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC6C(C5)C6(F)F)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is MBORORBFVHHJOV-MNVUXICHSA-N. The full InChI is InChI=1S/C35H40F2N8O3/c1-17(39-34(47)42-15-23-24(16-42)35(23,36)37)26-8-6-20-10-28(43(32(20)40-26)14-19-4-5-19)31-18(2)44-29(41-31)11-21(12-30(44)48-3)33(46)45-22-7-9-27(45)25(38)13-22/h6,8,10-12,17,19,22-25,27H,4-5,7,9,13-16,38H2,1-3H3,(H,39,47)/t17-,22+,23?,24?,25-,27-/m1/s1.

What are the key properties of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide?

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 658.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 164556305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).