(2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid

C20H19F3N4O4 — CID 148542991

IUPAC(2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C(=O)O)C(C)C)c3n2)cc1
InChIInChI=1S/C20H19F3N4O4/c1-10(2)16(19(29)30)26-18(28)13-9-24-27-15(20(21,22)23)8-14(25-17(13)27)11-4-6-12(31-3)7-5-11/h4-10,16H,1-3H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyMSNVZJCJFKATJG-INIZCTEOSA-N
MW436.39 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 148542991) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID148542991
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name(2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C(=O)O)C(C)C)c3n2)cc1
InChIInChI=1S/C20H19F3N4O4/c1-10(2)16(19(29)30)26-18(28)13-9-24-27-15(20(21,22)23)8-14(25-17(13)27)11-4-6-12(31-3)7-5-11/h4-10,16H,1-3H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyMSNVZJCJFKATJG-INIZCTEOSA-N
XLogP3.26
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111013
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56689857
5-(3,4-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1046504
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
5-(4-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19292669
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111024
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19290540
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19282996
N-(1-benzylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19397593
5-(4-methoxyphenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19328224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 148542991) is (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C(=O)O)C(C)C)c3n2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is MSNVZJCJFKATJG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-10(2)16(19(29)30)26-18(28)13-9-24-27-15(20(21,22)23)8-14(25-17(13)27)11-4-6-12(31-3)7-5-11/h4-10,16H,1-3H3,(H,26,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 436.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 148542991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).