4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide

C24H29F3IN5OS — CID 140546271

IUPAC4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide
SMILESI.NC(=S)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C24H28F3N5OS.HI/c25-24(26,27)20-4-2-1-3-18(20)16-7-10-31(14-16)22(33)19-13-29-32(21(19)15-5-6-15)17-8-11-30(12-9-17)23(28)34;/h1-4,13,15-17H,5-12,14H2,(H2,28,34);1H/t16-;/m1./s1
InChIKeyRGUXOZKCKDANCZ-PKLMIRHRSA-N
MW619.50 g/mol
LogP4.91
Rot. Bonds4

About 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide (PubChem CID 140546271) has the molecular formula C24H29F3IN5OS and a molecular weight of 619.50 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide
PubChem CID140546271
Molecular FormulaC24H29F3IN5OS
Molecular Weight619.50 g/mol
Exact Mass619.11
IUPAC Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide
SMILESI.NC(=S)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C24H28F3N5OS.HI/c25-24(26,27)20-4-2-1-3-18(20)16-7-10-31(14-16)22(33)19-13-29-32(21(19)15-5-6-15)17-8-11-30(12-9-17)23(28)34;/h1-4,13,15-17H,5-12,14H2,(H2,28,34);1H/t16-;/m1./s1
InChIKeyRGUXOZKCKDANCZ-PKLMIRHRSA-N
XLogP4.91
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide?
The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide (CID 140546271) is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide.
What is the SMILES notation for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide is I.NC(=S)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.
What is the InChIKey of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide?
The InChIKey is RGUXOZKCKDANCZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H28F3N5OS.HI/c25-24(26,27)20-4-2-1-3-18(20)16-7-10-31(14-16)22(33)19-13-29-32(21(19)15-5-6-15)17-8-11-30(12-9-17)23(28)34;/h1-4,13,15-17H,5-12,14H2,(H2,28,34);1H/t16-;/m1./s1.
What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide?
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide has a molecular weight of 619.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbothioamide;hydroiodide is sourced from PubChem (CID 140546271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).