(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H32BrFN8O3 — CID 167213335

IUPAC(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2cc3c(C(C)O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(CCCF)C[C@@H]45)c3cn2)cn1
InChIInChI=1S/C30H32BrFN8O3/c1-16-5-6-25(31)36-28(16)37-29(43)22-10-30(7-4-8-32)11-24(30)40(22)26(42)15-39-23-14-35-21(19-12-33-18(3)34-13-19)9-20(23)27(38-39)17(2)41/h5-6,9,12-14,17,22,24,41H,4,7-8,10-11,15H2,1-3H3,(H,36,37,43)/t17?,22-,24+,30-/m0/s1
InChIKeyWEJUWFQHYQNUEK-CJPBQATKSA-N
MW651.54 g/mol
LogP4.46
Rot. Bonds9

About (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167213335) has the molecular formula C30H32BrFN8O3 and a molecular weight of 651.54 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID167213335
Molecular FormulaC30H32BrFN8O3
Molecular Weight651.54 g/mol
Exact Mass650.18
IUPAC Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2cc3c(C(C)O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(CCCF)C[C@@H]45)c3cn2)cn1
InChIInChI=1S/C30H32BrFN8O3/c1-16-5-6-25(31)36-28(16)37-29(43)22-10-30(7-4-8-32)11-24(30)40(22)26(42)15-39-23-14-35-21(19-12-33-18(3)34-13-19)9-20(23)27(38-39)17(2)41/h5-6,9,12-14,17,22,24,41H,4,7-8,10-11,15H2,1-3H3,(H,36,37,43)/t17?,22-,24+,30-/m0/s1
InChIKeyWEJUWFQHYQNUEK-CJPBQATKSA-N
XLogP4.46
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167213335) is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2cc3c(C(C)O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(CCCF)C[C@@H]45)c3cn2)cn1.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WEJUWFQHYQNUEK-CJPBQATKSA-N. The full InChI is InChI=1S/C30H32BrFN8O3/c1-16-5-6-25(31)36-28(16)37-29(43)22-10-30(7-4-8-32)11-24(30)40(22)26(42)15-39-23-14-35-21(19-12-33-18(3)34-13-19)9-20(23)27(38-39)17(2)41/h5-6,9,12-14,17,22,24,41H,4,7-8,10-11,15H2,1-3H3,(H,36,37,43)/t17?,22-,24+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 651.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(3-fluoropropyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167213335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).