N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide

C38H40N6O3 — CID 167257088

About N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide

N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 167257088) has the molecular formula C38H40N6O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 167257088
• Molecular Formula: C38H40N6O3
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.32
• IUPAC Name: N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7C)cc(OC)c5n4C)n(CC4CC4)c3n2)c1
• InChI: InChI=1S/C38H40N6O3/c1-21(2)37(45)39-28-8-6-7-24(15-28)29-13-11-25-17-32(43(35(25)40-29)19-23-9-10-23)36-41-30-16-27(18-33(47-5)34(30)42(36)4)38(46)44-20-26-12-14-31(44)22(26)3/h6-8,11,13,15-18,22-23,26,31H,1,9-10,12,14,19-20H2,2-5H3,(H,39,45)/t22-,26?,31?/m1/s1
• InChIKey: VKCBRWRJIMYXMS-NTIDHFGRSA-N
• XLogP: 7.06
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide (CID 167257088) is N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7C)cc(OC)c5n4C)n(CC4CC4)c3n2)c1.

What is the InChIKey of N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is VKCBRWRJIMYXMS-NTIDHFGRSA-N. The full InChI is InChI=1S/C38H40N6O3/c1-21(2)37(45)39-28-8-6-7-24(15-28)29-13-11-25-17-32(43(35(25)40-29)19-23-9-10-23)36-41-30-16-27(18-33(47-5)34(30)42(36)4)38(46)44-20-26-12-14-31(44)22(26)3/h6-8,11,13,15-18,22-23,26,31H,1,9-10,12,14,19-20H2,2-5H3,(H,39,45)/t22-,26?,31?/m1/s1.

What are the key properties of N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 628.78 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 167257088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).