[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate

C24H18F4N6O3 — CID 118393560

IUPAC[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(COC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H18F4N6O3/c1-34-8-7-18(33-34)14-9-15(17(25)10-16(14)24(26,27)28)22(35)31-19-11-30-20(12-37-23(29)36)32-21(19)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,29,36)(H,31,35)
InChIKeyYZQVFPFNTPXQRA-UHFFFAOYSA-N
MW514.44 g/mol
LogP4.55
Rot. Bonds6

About [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate

[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate (PubChem CID 118393560) has the molecular formula C24H18F4N6O3 and a molecular weight of 514.44 g/mol. Its IUPAC name is [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate
PubChem CID118393560
Molecular FormulaC24H18F4N6O3
Molecular Weight514.44 g/mol
Exact Mass514.14
IUPAC Name[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(COC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H18F4N6O3/c1-34-8-7-18(33-34)14-9-15(17(25)10-16(14)24(26,27)28)22(35)31-19-11-30-20(12-37-23(29)36)32-21(19)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,29,36)(H,31,35)
InChIKeyYZQVFPFNTPXQRA-UHFFFAOYSA-N
XLogP4.55
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate?
The IUPAC name of [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate (CID 118393560) is [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate.
What is the SMILES notation for [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate?
The canonical SMILES for [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate is Cn1ccc(-c2cc(C(=O)Nc3cnc(COC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate?
The InChIKey is YZQVFPFNTPXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O3/c1-34-8-7-18(33-34)14-9-15(17(25)10-16(14)24(26,27)28)22(35)31-19-11-30-20(12-37-23(29)36)32-21(19)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,29,36)(H,31,35).
What are the key properties of [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate?
[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate has a molecular weight of 514.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl carbamate is sourced from PubChem (CID 118393560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).