N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

About N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 167416951) has the molecular formula C30H33F2N7O3S and a molecular weight of 609.70 g/mol. Its IUPAC name is N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

Compound Name	N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
PubChem CID	167416951
Molecular Formula	C30H33F2N7O3S
Molecular Weight	609.70 g/mol
Exact Mass	609.23
IUPAC Name	N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILES	CS(=O)(=O)N(c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6N)ccc4n3C3CC3)n(CC3CC3)c2n1)C(F)F
InChI	InChI=1S/C30H33F2N7O3S/c1-43(41,42)39(30(31)32)25-11-6-17-13-24(36(27(17)35-25)14-16-2-3-16)28-34-21-12-18(4-9-22(21)38(28)20-7-8-20)29(40)37-15-19-5-10-23(37)26(19)33/h4,6,9,11-13,16,19-20,23,26,30H,2-3,5,7-8,10,14-15,33H2,1H3/t19-,23-,26-/m1/s1
InChIKey	KPMPCLPZOHGVGR-GVCORALISA-N
XLogP	4.35
TPSA	119.35 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The IUPAC name of N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 167416951) is N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

What is the SMILES notation for N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The canonical SMILES for N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is CS(=O)(=O)N(c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6N)ccc4n3C3CC3)n(CC3CC3)c2n1)C(F)F.

What is the InChIKey of N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The InChIKey is KPMPCLPZOHGVGR-GVCORALISA-N. The full InChI is InChI=1S/C30H33F2N7O3S/c1-43(41,42)39(30(31)32)25-11-6-17-13-24(36(27(17)35-25)14-16-2-3-16)28-34-21-12-18(4-9-22(21)38(28)20-7-8-20)29(40)37-15-19-5-10-23(37)26(19)33/h4,6,9,11-13,16,19-20,23,26,30H,2-3,5,7-8,10,14-15,33H2,1H3/t19-,23-,26-/m1/s1.

What are the key properties of N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 609.70 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-cyclopropylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 167416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).