2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C29H27F2N7O4 — CID 168986682

IUPAC2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cccc(F)c2F)c(O)c(=O)n1C)C(c1cnn(C)c1)c1cc(C(=O)N(C)C)ccc1C#N
InChIInChI=1S/C29H27F2N7O4/c1-15(22(18-13-33-37(4)14-18)19-11-16(28(41)36(2)3)9-10-17(19)12-32)26-35-24(25(39)29(42)38(26)5)27(40)34-21-8-6-7-20(30)23(21)31/h6-11,13-15,22,39H,1-5H3,(H,34,40)
InChIKeyPHOWSKPLXOCAAA-UHFFFAOYSA-N
MW575.58 g/mol
LogP3.26
Rot. Bonds7

About 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 168986682) has the molecular formula C29H27F2N7O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID168986682
Molecular FormulaC29H27F2N7O4
Molecular Weight575.58 g/mol
Exact Mass575.21
IUPAC Name2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cccc(F)c2F)c(O)c(=O)n1C)C(c1cnn(C)c1)c1cc(C(=O)N(C)C)ccc1C#N
InChIInChI=1S/C29H27F2N7O4/c1-15(22(18-13-33-37(4)14-18)19-11-16(28(41)36(2)3)9-10-17(19)12-32)26-35-24(25(39)29(42)38(26)5)27(40)34-21-8-6-7-20(30)23(21)31/h6-11,13-15,22,39H,1-5H3,(H,34,40)
InChIKeyPHOWSKPLXOCAAA-UHFFFAOYSA-N
XLogP3.26
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 168986682) is 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cccc(F)c2F)c(O)c(=O)n1C)C(c1cnn(C)c1)c1cc(C(=O)N(C)C)ccc1C#N.
What is the InChIKey of 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is PHOWSKPLXOCAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O4/c1-15(22(18-13-33-37(4)14-18)19-11-16(28(41)36(2)3)9-10-17(19)12-32)26-35-24(25(39)29(42)38(26)5)27(40)34-21-8-6-7-20(30)23(21)31/h6-11,13-15,22,39H,1-5H3,(H,34,40).
What are the key properties of 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 575.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 168986682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).