2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C20H20F3N5O3 — CID 138634239

IUPAC2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCc1nn(C)cc1-c1nc(C(=O)N[C@@H](C)CO)cc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H20F3N5O3/c1-11(10-29)24-19(30)17-8-16(13-4-6-14(7-5-13)31-20(21,22)23)25-18(26-17)15-9-28(3)27-12(15)2/h4-9,11,29H,10H2,1-3H3,(H,24,30)/t11-/m0/s1
InChIKeyLVIQLHYXAGKDNZ-NSHDSACASA-N
MW435.41 g/mol
LogP2.86
Rot. Bonds6

About 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 138634239) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID138634239
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCc1nn(C)cc1-c1nc(C(=O)N[C@@H](C)CO)cc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H20F3N5O3/c1-11(10-29)24-19(30)17-8-16(13-4-6-14(7-5-13)31-20(21,22)23)25-18(26-17)15-9-28(3)27-12(15)2/h4-9,11,29H,10H2,1-3H3,(H,24,30)/t11-/m0/s1
InChIKeyLVIQLHYXAGKDNZ-NSHDSACASA-N
XLogP2.86
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-hydroxypropan-2-yl)-2-(2-methylpyrazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155099695
2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597541
2-(3,5-dichlorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090481
2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090509
N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methyl-1H-pyrazol-5-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634242
6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634209
2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090489
2-(3-cyano-4-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597546
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634429
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597449
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 175427739
6-(4-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methylthiophen-3-yl)pyrimidine-4-carboxamide
CID 142597434

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 138634239) is 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is Cc1nn(C)cc1-c1nc(C(=O)N[C@@H](C)CO)cc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is LVIQLHYXAGKDNZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-11(10-29)24-19(30)17-8-16(13-4-6-14(7-5-13)31-20(21,22)23)25-18(26-17)15-9-28(3)27-12(15)2/h4-9,11,29H,10H2,1-3H3,(H,24,30)/t11-/m0/s1.
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138634239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).