5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide

C33H33FN8O3 — CID 166493418

IUPAC5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN8O3/c1-40-29-23(10-19(12-26(29)45-2)33(44)42-15-18-6-8-24(42)27(18)35)39-32(40)25-11-17-5-7-22(38-31(17)41(25)14-16-3-4-16)20-9-21(34)28(30(36)43)37-13-20/h5,7,9-13,16,18,24,27H,3-4,6,8,14-15,35H2,1-2H3,(H2,36,43)/t18?,24?,27-/m1/s1
InChIKeyVKFYNVVOABVQBN-PDKDFQAWSA-N
MW608.68 g/mol
LogP3.87
Rot. Bonds7

About 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 166493418) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide
PubChem CID166493418
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN8O3/c1-40-29-23(10-19(12-26(29)45-2)33(44)42-15-18-6-8-24(42)27(18)35)39-32(40)25-11-17-5-7-22(38-31(17)41(25)14-16-3-4-16)20-9-21(34)28(30(36)43)37-13-20/h5,7,9-13,16,18,24,27H,3-4,6,8,14-15,35H2,1-2H3,(H2,36,43)/t18?,24?,27-/m1/s1
InChIKeyVKFYNVVOABVQBN-PDKDFQAWSA-N
XLogP3.87
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
The IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide (CID 166493418) is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
The InChIKey is VKFYNVVOABVQBN-PDKDFQAWSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-40-29-23(10-19(12-26(29)45-2)33(44)42-15-18-6-8-24(42)27(18)35)39-32(40)25-11-17-5-7-22(38-31(17)41(25)14-16-3-4-16)20-9-21(34)28(30(36)43)37-13-20/h5,7,9-13,16,18,24,27H,3-4,6,8,14-15,35H2,1-2H3,(H2,36,43)/t18?,24?,27-/m1/s1.
What are the key properties of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 608.68 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 166493418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).