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

C30H31BrFN9O3 — CID 146436038

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(CN(C)C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H31BrFN9O3/c1-15-6-20(32)27(31)36-28(15)37-29(44)22-8-30(14-39(4)5)9-24(30)41(22)25(43)13-40-23-12-35-21(18-10-33-17(3)34-11-18)7-19(23)26(38-40)16(2)42/h6-7,10-12,22,24H,8-9,13-14H2,1-5H3,(H,36,37,44)/t22-,24+,30-/m0/s1
InChIKeyAMEMYKMWWNSHNL-RVVHDCIOSA-N
MW664.54 g/mol
LogP3.56
Rot. Bonds8

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 146436038) has the molecular formula C30H31BrFN9O3 and a molecular weight of 664.54 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID146436038
Molecular FormulaC30H31BrFN9O3
Molecular Weight664.54 g/mol
Exact Mass663.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(CN(C)C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H31BrFN9O3/c1-15-6-20(32)27(31)36-28(15)37-29(44)22-8-30(14-39(4)5)9-24(30)41(22)25(43)13-40-23-12-35-21(18-10-33-17(3)34-11-18)7-19(23)26(38-40)16(2)42/h6-7,10-12,22,24H,8-9,13-14H2,1-5H3,(H,36,37,44)/t22-,24+,30-/m0/s1
InChIKeyAMEMYKMWWNSHNL-RVVHDCIOSA-N
XLogP3.56
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-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)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 146436038) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(CN(C)C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is AMEMYKMWWNSHNL-RVVHDCIOSA-N. The full InChI is InChI=1S/C30H31BrFN9O3/c1-15-6-20(32)27(31)36-28(15)37-29(44)22-8-30(14-39(4)5)9-24(30)41(22)25(43)13-40-23-12-35-21(18-10-33-17(3)34-11-18)7-19(23)26(38-40)16(2)42/h6-7,10-12,22,24H,8-9,13-14H2,1-5H3,(H,36,37,44)/t22-,24+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 664.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 146436038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).