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

C32H33BrN8O5 — CID 159324186

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C3COC(C)(C)O3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H33BrN8O5/c1-16(42)28-20-8-21(18-11-34-17(2)35-12-18)36-13-23(20)40(39-28)14-27(43)41-22(9-32(5)10-25(32)41)30(44)38-29-19(6-7-26(33)37-29)24-15-45-31(3,4)46-24/h6-8,11-13,22,24-25H,9-10,14-15H2,1-5H3,(H,37,38,44)/t22-,24?,25+,32-/m0/s1
InChIKeyLEDLTPZKUBWFOL-QCQURMOUSA-N
MW689.57 g/mol
LogP4.40
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159324186) has the molecular formula C32H33BrN8O5 and a molecular weight of 689.57 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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID159324186
Molecular FormulaC32H33BrN8O5
Molecular Weight689.57 g/mol
Exact Mass688.18
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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C3COC(C)(C)O3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H33BrN8O5/c1-16(42)28-20-8-21(18-11-34-17(2)35-12-18)36-13-23(20)40(39-28)14-27(43)41-22(9-32(5)10-25(32)41)30(44)38-29-19(6-7-26(33)37-29)24-15-45-31(3,4)46-24/h6-8,11-13,22,24-25H,9-10,14-15H2,1-5H3,(H,37,38,44)/t22-,24?,25+,32-/m0/s1
InChIKeyLEDLTPZKUBWFOL-QCQURMOUSA-N
XLogP4.40
TPSA154.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137462267
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 160768433
(1R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 171817695
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170089098
(3S,5R)-2-[2-[3-acetyl-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170081289
CID 171817609
CID 171817609
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 157365967
(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316881
(1S,3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643481
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate
CID 153298463
(1R,3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643092
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(oxetan-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 161135780

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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159324186) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C3COC(C)(C)O3)C[C@@]3(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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LEDLTPZKUBWFOL-QCQURMOUSA-N. The full InChI is InChI=1S/C32H33BrN8O5/c1-16(42)28-20-8-21(18-11-34-17(2)35-12-18)36-13-23(20)40(39-28)14-27(43)41-22(9-32(5)10-25(32)41)30(44)38-29-19(6-7-26(33)37-29)24-15-45-31(3,4)46-24/h6-8,11-13,22,24-25H,9-10,14-15H2,1-5H3,(H,37,38,44)/t22-,24?,25+,32-/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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 689.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159324186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).