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

C28H26BrFN8O4 — CID 167316859

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2cnc(-c3cnc(C)[nH]c3=O)cc12
InChIInChI=1S/C28H26BrFN8O4/c1-12-5-17(30)24(29)34-25(12)35-27(42)19-7-28(4)8-21(28)38(19)22(40)11-37-20-10-32-18(6-15(20)23(36-37)13(2)39)16-9-31-14(3)33-26(16)41/h5-6,9-10,19,21H,7-8,11H2,1-4H3,(H,31,33,41)(H,34,35,42)/t19-,21+,28-/m0/s1
InChIKeyBTOHBOYYISXSOM-AXTPWFNZSA-N
MW637.47 g/mol
LogP3.32
Rot. Bonds6

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316859) has the molecular formula C28H26BrFN8O4 and a molecular weight of 637.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-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-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID167316859
Molecular FormulaC28H26BrFN8O4
Molecular Weight637.47 g/mol
Exact Mass636.12
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2cnc(-c3cnc(C)[nH]c3=O)cc12
InChIInChI=1S/C28H26BrFN8O4/c1-12-5-17(30)24(29)34-25(12)35-27(42)19-7-28(4)8-21(28)38(19)22(40)11-37-20-10-32-18(6-15(20)23(36-37)13(2)39)16-9-31-14(3)33-26(16)41/h5-6,9-10,19,21H,7-8,11H2,1-4H3,(H,31,33,41)(H,34,35,42)/t19-,21+,28-/m0/s1
InChIKeyBTOHBOYYISXSOM-AXTPWFNZSA-N
XLogP3.32
TPSA155.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.47
LogP ≤ 53.32
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)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-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-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-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-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316859) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-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-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-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-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-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)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)[nH]c3=O)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BTOHBOYYISXSOM-AXTPWFNZSA-N. The full InChI is InChI=1S/C28H26BrFN8O4/c1-12-5-17(30)24(29)34-25(12)35-27(42)19-7-28(4)8-21(28)38(19)22(40)11-37-20-10-32-18(6-15(20)23(36-37)13(2)39)16-9-31-14(3)33-26(16)41/h5-6,9-10,19,21H,7-8,11H2,1-4H3,(H,31,33,41)(H,34,35,42)/t19-,21+,28-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 637.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).