methyl N-[4-[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]-2-fluorophenyl]carbamate

C35H36FN7O4 — CID 166493230

IUPACmethyl N-[4-[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]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F
InChIInChI=1S/C35H36FN7O4/c1-41-31-26(13-22(15-29(31)46-2)34(44)43-17-21-8-11-27(43)30(21)37)39-33(41)28-14-20-7-9-24(38-32(20)42(28)16-18-4-5-18)19-6-10-25(23(36)12-19)40-35(45)47-3/h6-7,9-10,12-15,18,21,27,30H,4-5,8,11,16-17,37H2,1-3H3,(H,40,45)/t21?,27?,30-/m1/s1
InChIKeyFSTDCVLSQZQJJD-CRLCSLCLSA-N
MW637.72 g/mol
LogP5.55
Rot. Bonds7

About methyl N-[4-[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]-2-fluorophenyl]carbamate

methyl N-[4-[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]-2-fluorophenyl]carbamate (PubChem CID 166493230) has the molecular formula C35H36FN7O4 and a molecular weight of 637.72 g/mol. Its IUPAC name is methyl N-[4-[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]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[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]-2-fluorophenyl]carbamate
PubChem CID166493230
Molecular FormulaC35H36FN7O4
Molecular Weight637.72 g/mol
Exact Mass637.28
IUPAC Namemethyl N-[4-[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]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F
InChIInChI=1S/C35H36FN7O4/c1-41-31-26(13-22(15-29(31)46-2)34(44)43-17-21-8-11-27(43)30(21)37)39-33(41)28-14-20-7-9-24(38-32(20)42(28)16-18-4-5-18)19-6-10-25(23(36)12-19)40-35(45)47-3/h6-7,9-10,12-15,18,21,27,30H,4-5,8,11,16-17,37H2,1-3H3,(H,40,45)/t21?,27?,30-/m1/s1
InChIKeyFSTDCVLSQZQJJD-CRLCSLCLSA-N
XLogP5.55
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[4-[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]-2-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[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]-2-fluorophenyl]carbamate?
The IUPAC name of methyl N-[4-[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]-2-fluorophenyl]carbamate (CID 166493230) is methyl N-[4-[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]-2-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[4-[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]-2-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[4-[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]-2-fluorophenyl]carbamate is COC(=O)Nc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F.
What is the InChIKey of methyl N-[4-[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]-2-fluorophenyl]carbamate?
The InChIKey is FSTDCVLSQZQJJD-CRLCSLCLSA-N. The full InChI is InChI=1S/C35H36FN7O4/c1-41-31-26(13-22(15-29(31)46-2)34(44)43-17-21-8-11-27(43)30(21)37)39-33(41)28-14-20-7-9-24(38-32(20)42(28)16-18-4-5-18)19-6-10-25(23(36)12-19)40-35(45)47-3/h6-7,9-10,12-15,18,21,27,30H,4-5,8,11,16-17,37H2,1-3H3,(H,40,45)/t21?,27?,30-/m1/s1.
What are the key properties of methyl N-[4-[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]-2-fluorophenyl]carbamate?
methyl N-[4-[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]-2-fluorophenyl]carbamate has a molecular weight of 637.72 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[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]-2-fluorophenyl]carbamate is sourced from PubChem (CID 166493230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).