(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid

C20H22F3N3O3 — CID 86779845

IUPAC(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c2c1CCC2)C(=O)O
InChIInChI=1S/C20H22F3N3O3/c1-11(2)9-15(19(28)29)24-18(27)17-14-7-4-8-16(14)26(25-17)13-6-3-5-12(10-13)20(21,22)23/h3,5-6,10-11,15H,4,7-9H2,1-2H3,(H,24,27)(H,28,29)/t15-/m0/s1
InChIKeyMUVNDLTVYIHRCR-HNNXBMFYSA-N
MW409.41 g/mol
LogP3.61
Rot. Bonds6

About (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 86779845) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID86779845
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c2c1CCC2)C(=O)O
InChIInChI=1S/C20H22F3N3O3/c1-11(2)9-15(19(28)29)24-18(27)17-14-7-4-8-16(14)26(25-17)13-6-3-5-12(10-13)20(21,22)23/h3,5-6,10-11,15H,4,7-9H2,1-2H3,(H,24,27)(H,28,29)/t15-/m0/s1
InChIKeyMUVNDLTVYIHRCR-HNNXBMFYSA-N
XLogP3.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119360865
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
2-[[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119223631
3-[2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 167768921
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120508126
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 122107395
N-[1-(4-fluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929735
3-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 122107981
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25491200
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 122107107
N-[1-(2-methylphenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929738
2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid
CID 122108940

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid (CID 86779845) is (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c2c1CCC2)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is MUVNDLTVYIHRCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-11(2)9-15(19(28)29)24-18(27)17-14-7-4-8-16(14)26(25-17)13-6-3-5-12(10-13)20(21,22)23/h3,5-6,10-11,15H,4,7-9H2,1-2H3,(H,24,27)(H,28,29)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 409.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 86779845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).