[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H33F3N6O3 — CID 166493349

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(O)c5C(F)(F)F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H33F3N6O3/c1-41-30-23(12-20(14-27(30)46-2)33(45)43-16-19-9-11-24(43)29(19)38)40-32(41)25-13-18-8-10-22(39-31(18)42(25)15-17-6-7-17)21-4-3-5-26(44)28(21)34(35,36)37/h3-5,8,10,12-14,17,19,24,29,44H,6-7,9,11,15-16,38H2,1-2H3/t19?,24?,29-/m1/s1
InChIKeyVOTLUGZSQHUKNV-GOJCXORZSA-N
MW630.67 g/mol
LogP5.96
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493349) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493349
Molecular FormulaC34H33F3N6O3
Molecular Weight630.67 g/mol
Exact Mass630.26
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(O)c5C(F)(F)F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H33F3N6O3/c1-41-30-23(12-20(14-27(30)46-2)33(45)43-16-19-9-11-24(43)29(19)38)40-32(41)25-13-18-8-10-22(39-31(18)42(25)15-17-6-7-17)21-4-3-5-26(44)28(21)34(35,36)37/h3-5,8,10,12-14,17,19,24,29,44H,6-7,9,11,15-16,38H2,1-2H3/t19?,24?,29-/m1/s1
InChIKeyVOTLUGZSQHUKNV-GOJCXORZSA-N
XLogP5.96
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493349) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(O)c5C(F)(F)F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is VOTLUGZSQHUKNV-GOJCXORZSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-41-30-23(12-20(14-27(30)46-2)33(45)43-16-19-9-11-24(43)29(19)38)40-32(41)25-13-18-8-10-22(39-31(18)42(25)15-17-6-7-17)21-4-3-5-26(44)28(21)34(35,36)37/h3-5,8,10,12-14,17,19,24,29,44H,6-7,9,11,15-16,38H2,1-2H3/t19?,24?,29-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 630.67 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).