(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid

C25H22F3N3O2 — CID 66963483

IUPAC(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
SMILESCCC(c1ccccc1)[C@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H22F3N3O2/c1-3-20(17-7-5-4-6-8-17)24(2,23(32)33)21-13-14-29-22-19(15-30-31(21)22)16-9-11-18(12-10-16)25(26,27)28/h4-15,20H,3H2,1-2H3,(H,32,33)/t20?,24-/m0/s1
InChIKeyHPOWHWOXOJYNJX-JWIMYKKASA-N
MW453.46 g/mol
LogP5.95
Rot. Bonds6

About (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid

(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid (PubChem CID 66963483) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
PubChem CID66963483
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
SMILESCCC(c1ccccc1)[C@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H22F3N3O2/c1-3-20(17-7-5-4-6-8-17)24(2,23(32)33)21-13-14-29-22-19(15-30-31(21)22)16-9-11-18(12-10-16)25(26,27)28/h4-15,20H,3H2,1-2H3,(H,32,33)/t20?,24-/m0/s1
InChIKeyHPOWHWOXOJYNJX-JWIMYKKASA-N
XLogP5.95
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
The IUPAC name of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid (CID 66963483) is (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
The canonical SMILES for (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid is CCC(c1ccccc1)[C@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
The InChIKey is HPOWHWOXOJYNJX-JWIMYKKASA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-3-20(17-7-5-4-6-8-17)24(2,23(32)33)21-13-14-29-22-19(15-30-31(21)22)16-9-11-18(12-10-16)25(26,27)28/h4-15,20H,3H2,1-2H3,(H,32,33)/t20?,24-/m0/s1.
What are the key properties of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?
(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid has a molecular weight of 453.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid is sourced from PubChem (CID 66963483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).