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

C33H33N9O2 — CID 166493546

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6ncnn6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33N9O2/c1-39-30-24(11-22(13-27(30)44-2)33(43)41-15-21-6-9-25(41)29(21)34)38-32(39)26-12-19-5-8-23(37-31(19)40(26)14-18-3-4-18)20-7-10-28-35-17-36-42(28)16-20/h5,7-8,10-13,16-18,21,25,29H,3-4,6,9,14-15,34H2,1-2H3/t21?,25?,29-/m1/s1
InChIKeyRNXSEEPITUAABJ-CXBZOWBPSA-N
MW587.69 g/mol
LogP4.28
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493546) has the molecular formula C33H33N9O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493546
Molecular FormulaC33H33N9O2
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6ncnn6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33N9O2/c1-39-30-24(11-22(13-27(30)44-2)33(43)41-15-21-6-9-25(41)29(21)34)38-32(39)26-12-19-5-8-23(37-31(19)40(26)14-18-3-4-18)20-7-10-28-35-17-36-42(28)16-20/h5,7-8,10-13,16-18,21,25,29H,3-4,6,9,14-15,34H2,1-2H3/t21?,25?,29-/m1/s1
InChIKeyRNXSEEPITUAABJ-CXBZOWBPSA-N
XLogP4.28
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493546) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6ncnn6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is RNXSEEPITUAABJ-CXBZOWBPSA-N. The full InChI is InChI=1S/C33H33N9O2/c1-39-30-24(11-22(13-27(30)44-2)33(43)41-15-21-6-9-25(41)29(21)34)38-32(39)26-12-19-5-8-23(37-31(19)40(26)14-18-3-4-18)20-7-10-28-35-17-36-42(28)16-20/h5,7-8,10-13,16-18,21,25,29H,3-4,6,9,14-15,34H2,1-2H3/t21?,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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 587.69 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).