1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine

C34H25Cl2F6N6O3S2- — CID 89483620

About 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine

1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine (PubChem CID 89483620) has the molecular formula C34H25Cl2F6N6O3S2- and a molecular weight of 814.64 g/mol. Its IUPAC name is 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine.

Molecular Properties

• Compound Name: 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine
• PubChem CID: 89483620
• Molecular Formula: C34H25Cl2F6N6O3S2-
• Molecular Weight: 814.64 g/mol
• Exact Mass: 813.07
• IUPAC Name: 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine
• SMILES: O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CN(n1ccc(C(F)(F)F)c1)S(=O)[O-]
• InChI: InChI=1S/C34H26Cl2F6N6O3S2/c35-24-9-12-28(27(36)18-24)48-31(29-13-11-25(52-29)10-6-21-4-7-22(8-5-21)33(37,38)39)26(30(43-48)32(49)44-45-15-2-1-3-16-45)20-47(53(50)51)46-17-14-23(19-46)34(40,41)42/h4-5,7-9,11-14,17-19H,1-3,15-16,20H2,(H,44,49)(H,50,51)/p-1
• InChIKey: QPCTWZYUDAIBIT-UHFFFAOYSA-M
• XLogP: 8.21
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.64
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?

The IUPAC name of 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine (CID 89483620) is 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine.

What is the SMILES notation for 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?

The canonical SMILES for 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CN(n1ccc(C(F)(F)F)c1)S(=O)[O-].

What is the InChIKey of 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?

The InChIKey is QPCTWZYUDAIBIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H26Cl2F6N6O3S2/c35-24-9-12-28(27(36)18-24)48-31(29-13-11-25(52-29)10-6-21-4-7-22(8-5-21)33(37,38)39)26(30(43-48)32(49)44-45-15-2-1-3-16-45)20-47(53(50)51)46-17-14-23(19-46)34(40,41)42/h4-5,7-9,11-14,17-19H,1-3,15-16,20H2,(H,44,49)(H,50,51)/p-1.

What are the key properties of 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?

1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine has a molecular weight of 814.64 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,4-dichlorophenyl)-4-[[sulfinato-[3-(trifluoromethyl)pyrrol-1-yl]amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine is sourced from PubChem (CID 89483620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).