2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid

C25H29F3N4O3 — CID 58838376

IUPAC2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)21-4-2-1-3-19(21)17-7-12-31(14-17)24(35)20-13-29-32(23(20)16-5-6-16)18-8-10-30(11-9-18)15-22(33)34/h1-4,13,16-18H,5-12,14-15H2,(H,33,34)/t17-/m1/s1
InChIKeyFLKPTUXXQBYOFA-QGZVFWFLSA-N
MW490.53 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid

2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid (PubChem CID 58838376) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid
PubChem CID58838376
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)21-4-2-1-3-19(21)17-7-12-31(14-17)24(35)20-13-29-32(23(20)16-5-6-16)18-8-10-30(11-9-18)15-22(33)34/h1-4,13,16-18H,5-12,14-15H2,(H,33,34)/t17-/m1/s1
InChIKeyFLKPTUXXQBYOFA-QGZVFWFLSA-N
XLogP4.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide
CID 140546271
4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 58838406
[5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 58838464
[5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 15948707
2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide
CID 15948015
2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947369
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide
CID 15948364
4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid
CID 58838374
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]piperidine-1-carboxamide
CID 15947153
phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate
CID 87399848
[5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 87399625
methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 67434969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid (CID 58838376) is 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.
What is the InChIKey of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid?
The InChIKey is FLKPTUXXQBYOFA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c26-25(27,28)21-4-2-1-3-19(21)17-7-12-31(14-17)24(35)20-13-29-32(23(20)16-5-6-16)18-8-10-30(11-9-18)15-22(33)34/h1-4,13,16-18H,5-12,14-15H2,(H,33,34)/t17-/m1/s1.
What are the key properties of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid?
2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 490.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 58838376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).