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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide

C35H41F2N7O3 — CID 164556170

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]-2,2-difluoro-3,3-dimethylcyclopropane-1-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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide (PubChem CID 164556170) has the molecular formula C35H41F2N7O3 and a molecular weight of 645.76 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]-2,2-difluoro-3,3-dimethylcyclopropane-1-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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 164556170
• Molecular Formula: C35H41F2N7O3
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.32
• 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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5C(C)(C)C5(F)F)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C35H41F2N7O3/c1-17(39-32(45)30-34(3,4)35(30,36)37)24-10-8-20-12-26(42(31(20)40-24)16-19-6-7-19)29-18(2)43-27(41-29)13-21(14-28(43)47-5)33(46)44-22-9-11-25(44)23(38)15-22/h8,10,12-14,17,19,22-23,25,30H,6-7,9,11,15-16,38H2,1-5H3,(H,39,45)/t17-,22+,23-,25-,30?/m1/s1
• InChIKey: WIIMNOMEUMDIOX-GJLFFMBCSA-N
• XLogP: 5.25
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	5.25
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]-2,2-difluoro-3,3-dimethylcyclopropane-1-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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide (CID 164556170) 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]-2,2-difluoro-3,3-dimethylcyclopropane-1-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]-2,2-difluoro-3,3-dimethylcyclopropane-1-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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5C(C)(C)C5(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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is WIIMNOMEUMDIOX-GJLFFMBCSA-N. The full InChI is InChI=1S/C35H41F2N7O3/c1-17(39-32(45)30-34(3,4)35(30,36)37)24-10-8-20-12-26(42(31(20)40-24)16-19-6-7-19)29-18(2)43-27(41-29)13-21(14-28(43)47-5)33(46)44-22-9-11-25(44)23(38)15-22/h8,10,12-14,17,19,22-23,25,30H,6-7,9,11,15-16,38H2,1-5H3,(H,39,45)/t17-,22+,23-,25-,30?/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]-2,2-difluoro-3,3-dimethylcyclopropane-1-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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 645.76 g/mol, XLogP of 5.25, 8 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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 164556170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).