2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C23H19F2N7O4 — CID 166100107

IUPAC2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cc(F)ccc1C#N)c1cn(C)nc1F
InChIInChI=1S/C23H19F2N7O4/c1-11(17(16-9-31(2)30-20(16)25)15-6-13(24)5-4-12(15)7-26)21-29-18(19(33)23(35)32(21)3)22(34)28-14-8-27-36-10-14/h4-6,8-11,17,33H,1-3H3,(H,28,34)
InChIKeyZFQIMFBNVAKVKB-UHFFFAOYSA-N
MW495.45 g/mol
LogP2.55
Rot. Bonds6

About 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100107) has the molecular formula C23H19F2N7O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID166100107
Molecular FormulaC23H19F2N7O4
Molecular Weight495.45 g/mol
Exact Mass495.15
IUPAC Name2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cc(F)ccc1C#N)c1cn(C)nc1F
InChIInChI=1S/C23H19F2N7O4/c1-11(17(16-9-31(2)30-20(16)25)15-6-13(24)5-4-12(15)7-26)21-29-18(19(33)23(35)32(21)3)22(34)28-14-8-27-36-10-14/h4-6,8-11,17,33H,1-3H3,(H,28,34)
InChIKeyZFQIMFBNVAKVKB-UHFFFAOYSA-N
XLogP2.55
TPSA151.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100107) is 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cc(F)ccc1C#N)c1cn(C)nc1F.
What is the InChIKey of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is ZFQIMFBNVAKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O4/c1-11(17(16-9-31(2)30-20(16)25)15-6-13(24)5-4-12(15)7-26)21-29-18(19(33)23(35)32(21)3)22(34)28-14-8-27-36-10-14/h4-6,8-11,17,33H,1-3H3,(H,28,34).
What are the key properties of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).