(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C25H26F6N4O5S — CID 131975299

About (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 131975299) has the molecular formula C25H26F6N4O5S and a molecular weight of 608.56 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 131975299
• Molecular Formula: C25H26F6N4O5S
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.15
• IUPAC Name: (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: O=C1N[C@@](c2ccc(OCCCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn[nH]2)=C1C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C25H26F6N4O5S/c26-24(27,28)11-2-1-3-13-40-16-6-4-15(5-7-16)23(25(29,30)31)14-18(19-10-12-32-34-19)20(21(36)33-23)22(37)35-41(38,39)17-8-9-17/h4-7,10,12,17H,1-3,8-9,11,13-14H2,(H,32,34)(H,33,36)(H,35,37)/t23-/m0/s1
• InChIKey: SCDRUHGOZRJMSL-QHCPKHFHSA-N
• XLogP: 4.25
• TPSA: 130.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 131975299) is (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is O=C1N[C@@](c2ccc(OCCCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn[nH]2)=C1C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The InChIKey is SCDRUHGOZRJMSL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F6N4O5S/c26-24(27,28)11-2-1-3-13-40-16-6-4-15(5-7-16)23(25(29,30)31)14-18(19-10-12-32-34-19)20(21(36)33-23)22(37)35-41(38,39)17-8-9-17/h4-7,10,12,17H,1-3,8-9,11,13-14H2,(H,32,34)(H,33,36)(H,35,37)/t23-/m0/s1.

What are the key properties of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 608.56 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1H-pyrazol-5-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131975299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).