(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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 146422870

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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
SMILESCOc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)c(F)cc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1
InChIInChI=1S/C28H26BrFN8O4/c1-13-5-17(30)24(29)34-25(13)35-26(41)19-7-28(3)8-21(28)38(19)22(40)12-37-20-11-31-18(6-16(20)23(36-37)14(2)39)15-9-32-27(42-4)33-10-15/h5-6,9-11,19,21H,7-8,12H2,1-4H3,(H,34,35,41)/t19-,21+,28-/m0/s1
InChIKeyKXHCVJZIJKBGCF-AXTPWFNZSA-N
MW637.47 g/mol
LogP3.72
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-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 146422870) 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-methoxypyrimidin-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-methoxypyrimidin-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 CID146422870
Molecular FormulaC28H26BrFN8O4
Molecular Weight637.47 g/mol
Exact Mass636.12
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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
SMILESCOc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)c(F)cc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1
InChIInChI=1S/C28H26BrFN8O4/c1-13-5-17(30)24(29)34-25(13)35-26(41)19-7-28(3)8-21(28)38(19)22(40)12-37-20-11-31-18(6-16(20)23(36-37)14(2)39)15-9-32-27(42-4)33-10-15/h5-6,9-11,19,21H,7-8,12H2,1-4H3,(H,34,35,41)/t19-,21+,28-/m0/s1
InChIKeyKXHCVJZIJKBGCF-AXTPWFNZSA-N
XLogP3.72
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.47
LogP ≤ 53.72
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-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-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 146422870) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-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 COc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)c(F)cc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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 KXHCVJZIJKBGCF-AXTPWFNZSA-N. The full InChI is InChI=1S/C28H26BrFN8O4/c1-13-5-17(30)24(29)34-25(13)35-26(41)19-7-28(3)8-21(28)38(19)22(40)12-37-20-11-31-18(6-16(20)23(36-37)14(2)39)15-9-32-27(42-4)33-10-15/h5-6,9-11,19,21H,7-8,12H2,1-4H3,(H,34,35,41)/t19-,21+,28-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-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-methoxypyrimidin-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 3.72, 7 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-methoxypyrimidin-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 146422870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).