(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide

C28H28BrFN8O3 — CID 135318708

IUPAC(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)nc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H28BrFN8O3/c1-14-6-7-22(29)34-26(14)35-27(41)21-9-28(5,30)13-37(21)23(40)12-38-25-15(2)33-20(18-10-31-17(4)32-11-18)8-19(25)24(36-38)16(3)39/h6-8,10-11,21H,9,12-13H2,1-5H3,(H,34,35,41)/t21-,28+/m0/s1
InChIKeyYDYVGOYZLMQYOA-RBTNQOKQSA-N
MW623.49 g/mol
LogP4.14
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide (PubChem CID 135318708) has the molecular formula C28H28BrFN8O3 and a molecular weight of 623.49 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
PubChem CID135318708
Molecular FormulaC28H28BrFN8O3
Molecular Weight623.49 g/mol
Exact Mass622.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)nc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H28BrFN8O3/c1-14-6-7-22(29)34-26(14)35-27(41)21-9-28(5,30)13-37(21)23(40)12-38-25-15(2)33-20(18-10-31-17(4)32-11-18)8-19(25)24(36-38)16(3)39/h6-8,10-11,21H,9,12-13H2,1-5H3,(H,34,35,41)/t21-,28+/m0/s1
InChIKeyYDYVGOYZLMQYOA-RBTNQOKQSA-N
XLogP4.14
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide (CID 135318708) is (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)nc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
The InChIKey is YDYVGOYZLMQYOA-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H28BrFN8O3/c1-14-6-7-22(29)34-26(14)35-27(41)21-9-28(5,30)13-37(21)23(40)12-38-25-15(2)33-20(18-10-31-17(4)32-11-18)8-19(25)24(36-38)16(3)39/h6-8,10-11,21H,9,12-13H2,1-5H3,(H,34,35,41)/t21-,28+/m0/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide has a molecular weight of 623.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135318708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).