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

C33H32FN9O — CID 156829076

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4ccn5c(C)nnc5c4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C33H32FN9O/c1-17-30(39-43-16-23(11-24(34)31(17)43)33(44)42-15-22-6-8-26(42)29(22)35)27-12-21-5-7-25(36-32(21)41(27)14-19-3-4-19)20-9-10-40-18(2)37-38-28(40)13-20/h5,7,9-13,16,19,22,26,29H,3-4,6,8,14-15,35H2,1-2H3/t22?,26?,29-/m1/s1
InChIKeyUTUVYCHDBKIHLW-JCHVILAISA-N
MW589.68 g/mol
LogP4.79
Rot. Bonds5

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

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829076) has the molecular formula C33H32FN9O and a molecular weight of 589.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829076
Molecular FormulaC33H32FN9O
Molecular Weight589.68 g/mol
Exact Mass589.27
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4ccn5c(C)nnc5c4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C33H32FN9O/c1-17-30(39-43-16-23(11-24(34)31(17)43)33(44)42-15-22-6-8-26(42)29(22)35)27-12-21-5-7-25(36-32(21)41(27)14-19-3-4-19)20-9-10-40-18(2)37-38-28(40)13-20/h5,7,9-13,16,19,22,26,29H,3-4,6,8,14-15,35H2,1-2H3/t22?,26?,29-/m1/s1
InChIKeyUTUVYCHDBKIHLW-JCHVILAISA-N
XLogP4.79
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-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-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829076) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(-c4ccn5c(C)nnc5c4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is UTUVYCHDBKIHLW-JCHVILAISA-N. The full InChI is InChI=1S/C33H32FN9O/c1-17-30(39-43-16-23(11-24(34)31(17)43)33(44)42-15-22-6-8-26(42)29(22)35)27-12-21-5-7-25(36-32(21)41(27)14-19-3-4-19)20-9-10-40-18(2)37-38-28(40)13-20/h5,7,9-13,16,19,22,26,29H,3-4,6,8,14-15,35H2,1-2H3/t22?,26?,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-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 589.68 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).