N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide

C38H39F3N8O2 — CID 171034493

IUPACN-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(C(F)F)nc1)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)[C@H]6CC[C@@H]5C6)cc(F)c4n3C3CC3)n(CC3CC3)c2n1
InChIInChI=1S/C38H39F3N8O2/c1-19(44-37(50)23-6-11-30(34(40)41)43-16-23)29-10-5-22-15-32(48(35(22)45-29)17-20-2-3-20)36-46-31-14-24(13-27(39)33(31)49(36)25-8-9-25)38(51)47-18-28(42)21-4-7-26(47)12-21/h5-6,10-11,13-16,19-21,25-26,28,34H,2-4,7-9,12,17-18,42H2,1H3,(H,44,50)/t19-,21+,26-,28+/m1/s1
InChIKeyNNMHFHZOXZPGKW-FHULUBRZSA-N
MW696.78 g/mol
LogP6.71
Rot. Bonds9

About N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide

N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 171034493) has the molecular formula C38H39F3N8O2 and a molecular weight of 696.78 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide
PubChem CID171034493
Molecular FormulaC38H39F3N8O2
Molecular Weight696.78 g/mol
Exact Mass696.31
IUPAC NameN-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(C(F)F)nc1)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)[C@H]6CC[C@@H]5C6)cc(F)c4n3C3CC3)n(CC3CC3)c2n1
InChIInChI=1S/C38H39F3N8O2/c1-19(44-37(50)23-6-11-30(34(40)41)43-16-23)29-10-5-22-15-32(48(35(22)45-29)17-20-2-3-20)36-46-31-14-24(13-27(39)33(31)49(36)25-8-9-25)38(51)47-18-28(42)21-4-7-26(47)12-21/h5-6,10-11,13-16,19-21,25-26,28,34H,2-4,7-9,12,17-18,42H2,1H3,(H,44,50)/t19-,21+,26-,28+/m1/s1
InChIKeyNNMHFHZOXZPGKW-FHULUBRZSA-N
XLogP6.71
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide 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 N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide (CID 171034493) is N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide is C[C@@H](NC(=O)c1ccc(C(F)F)nc1)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)[C@H]6CC[C@@H]5C6)cc(F)c4n3C3CC3)n(CC3CC3)c2n1.
What is the InChIKey of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide?
The InChIKey is NNMHFHZOXZPGKW-FHULUBRZSA-N. The full InChI is InChI=1S/C38H39F3N8O2/c1-19(44-37(50)23-6-11-30(34(40)41)43-16-23)29-10-5-22-15-32(48(35(22)45-29)17-20-2-3-20)36-46-31-14-24(13-27(39)33(31)49(36)25-8-9-25)38(51)47-18-28(42)21-4-7-26(47)12-21/h5-6,10-11,13-16,19-21,25-26,28,34H,2-4,7-9,12,17-18,42H2,1H3,(H,44,50)/t19-,21+,26-,28+/m1/s1.
What are the key properties of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide?
N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 696.78 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171034493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).