[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H32F2N6O3 — CID 166493271

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(O)c(F)cc5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H32F2N6O3/c1-39-30-24(9-19(11-28(30)44-2)33(43)41-15-18-6-8-25(41)29(18)36)38-32(39)26-10-17-5-7-23(20-12-27(42)22(35)13-21(20)34)37-31(17)40(26)14-16-3-4-16/h5,7,9-13,16,18,25,29,42H,3-4,6,8,14-15,36H2,1-2H3/t18?,25?,29-/m1/s1
InChIKeyRQBGGNNHJIRZIX-OFKODDFHSA-N
MW598.65 g/mol
LogP5.22
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493271) has the molecular formula C33H32F2N6O3 and a molecular weight of 598.65 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493271
Molecular FormulaC33H32F2N6O3
Molecular Weight598.65 g/mol
Exact Mass598.25
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(O)c(F)cc5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H32F2N6O3/c1-39-30-24(9-19(11-28(30)44-2)33(43)41-15-18-6-8-25(41)29(18)36)38-32(39)26-10-17-5-7-23(20-12-27(42)22(35)13-21(20)34)37-31(17)40(26)14-16-3-4-16/h5,7,9-13,16,18,25,29,42H,3-4,6,8,14-15,36H2,1-2H3/t18?,25?,29-/m1/s1
InChIKeyRQBGGNNHJIRZIX-OFKODDFHSA-N
XLogP5.22
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493271) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(O)c(F)cc5F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is RQBGGNNHJIRZIX-OFKODDFHSA-N. The full InChI is InChI=1S/C33H32F2N6O3/c1-39-30-24(9-19(11-28(30)44-2)33(43)41-15-18-6-8-25(41)29(18)36)38-32(39)26-10-17-5-7-23(20-12-27(42)22(35)13-21(20)34)37-31(17)40(26)14-16-3-4-16/h5,7,9-13,16,18,25,29,42H,3-4,6,8,14-15,36H2,1-2H3/t18?,25?,29-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 598.65 g/mol, XLogP of 5.22, 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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).