2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C23H19F2N7O4 — CID 166100343

IUPAC2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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(c1cnn(C(F)F)c1)c1ccccc1C#N
InChIInChI=1S/C23H19F2N7O4/c1-12(17(14-8-27-32(10-14)23(24)25)16-6-4-3-5-13(16)7-26)20-30-18(19(33)22(35)31(20)2)21(34)29-15-9-28-36-11-15/h3-6,8-12,17,23,33H,1-2H3,(H,29,34)
InChIKeyTVTMEYZEEDPMQS-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.13
Rot. Bonds7

About 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100343) has the molecular formula C23H19F2N7O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID166100343
Molecular FormulaC23H19F2N7O4
Molecular Weight495.45 g/mol
Exact Mass495.15
IUPAC Name2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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(c1cnn(C(F)F)c1)c1ccccc1C#N
InChIInChI=1S/C23H19F2N7O4/c1-12(17(14-8-27-32(10-14)23(24)25)16-6-4-3-5-13(16)7-26)20-30-18(19(33)22(35)31(20)2)21(34)29-15-9-28-36-11-15/h3-6,8-12,17,23,33H,1-2H3,(H,29,34)
InChIKeyTVTMEYZEEDPMQS-UHFFFAOYSA-N
XLogP3.13
TPSA151.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100343) is 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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(c1cnn(C(F)F)c1)c1ccccc1C#N.
What is the InChIKey of 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is TVTMEYZEEDPMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O4/c1-12(17(14-8-27-32(10-14)23(24)25)16-6-4-3-5-13(16)7-26)20-30-18(19(33)22(35)31(20)2)21(34)29-15-9-28-36-11-15/h3-6,8-12,17,23,33H,1-2H3,(H,29,34).
What are the key properties of 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-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 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).