methyl 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]-2,6-difluorobenzoate

C35H34F2N6O4 — CID 166493263

IUPACmethyl 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]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F
InChIInChI=1S/C35H34F2N6O4/c1-41-31-25(12-21(14-28(31)46-2)34(44)43-16-19-7-9-26(43)30(19)38)40-33(41)27-13-18-6-8-24(39-32(18)42(27)15-17-4-5-17)20-10-22(36)29(23(37)11-20)35(45)47-3/h6,8,10-14,17,19,26,30H,4-5,7,9,15-16,38H2,1-3H3/t19?,26?,30-/m1/s1
InChIKeyAJTWNHTZZDFKDN-KIKFKFQISA-N
MW640.69 g/mol
LogP5.30
Rot. Bonds7

About methyl 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]-2,6-difluorobenzoate

methyl 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]-2,6-difluorobenzoate (PubChem CID 166493263) has the molecular formula C35H34F2N6O4 and a molecular weight of 640.69 g/mol. Its IUPAC name is methyl 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]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 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]-2,6-difluorobenzoate
PubChem CID166493263
Molecular FormulaC35H34F2N6O4
Molecular Weight640.69 g/mol
Exact Mass640.26
IUPAC Namemethyl 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]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F
InChIInChI=1S/C35H34F2N6O4/c1-41-31-25(12-21(14-28(31)46-2)34(44)43-16-19-7-9-26(43)30(19)38)40-33(41)27-13-18-6-8-24(39-32(18)42(27)15-17-4-5-17)20-10-22(36)29(23(37)11-20)35(45)47-3/h6,8,10-14,17,19,26,30H,4-5,7,9,15-16,38H2,1-3H3/t19?,26?,30-/m1/s1
InChIKeyAJTWNHTZZDFKDN-KIKFKFQISA-N
XLogP5.30
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 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]-2,6-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]-2,6-difluorobenzoate?
The IUPAC name of methyl 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]-2,6-difluorobenzoate (CID 166493263) is methyl 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]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 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]-2,6-difluorobenzoate?
The canonical SMILES for methyl 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]-2,6-difluorobenzoate is COC(=O)c1c(F)cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F.
What is the InChIKey of methyl 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]-2,6-difluorobenzoate?
The InChIKey is AJTWNHTZZDFKDN-KIKFKFQISA-N. The full InChI is InChI=1S/C35H34F2N6O4/c1-41-31-25(12-21(14-28(31)46-2)34(44)43-16-19-7-9-26(43)30(19)38)40-33(41)27-13-18-6-8-24(39-32(18)42(27)15-17-4-5-17)20-10-22(36)29(23(37)11-20)35(45)47-3/h6,8,10-14,17,19,26,30H,4-5,7,9,15-16,38H2,1-3H3/t19?,26?,30-/m1/s1.
What are the key properties of methyl 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]-2,6-difluorobenzoate?
methyl 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]-2,6-difluorobenzoate has a molecular weight of 640.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-2,6-difluorobenzoate is sourced from PubChem (CID 166493263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).