4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C26H27F7N4O5S — CID 122511047

IUPAC4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCS(=O)(=O)NC(=O)C1=C(c2cnn(C3CC3)c2)CC(c2ccc(OCCCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O
InChIInChI=1S/C26H27F7N4O5S/c1-43(40,41)36-23(39)21-18(15-13-34-37(14-15)16-5-6-16)12-24(26(31,32)33,35-22(21)38)19-8-7-17(11-20(19)27)42-10-4-2-3-9-25(28,29)30/h7-8,11,13-14,16H,2-6,9-10,12H2,1H3,(H,35,38)(H,36,39)
InChIKeyDAQPPTBKEAVJKJ-UHFFFAOYSA-N
MW640.58 g/mol
LogP4.67
Rot. Bonds11

About 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122511047) has the molecular formula C26H27F7N4O5S and a molecular weight of 640.58 g/mol. Its IUPAC name is 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122511047
Molecular FormulaC26H27F7N4O5S
Molecular Weight640.58 g/mol
Exact Mass640.16
IUPAC Name4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCS(=O)(=O)NC(=O)C1=C(c2cnn(C3CC3)c2)CC(c2ccc(OCCCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O
InChIInChI=1S/C26H27F7N4O5S/c1-43(40,41)36-23(39)21-18(15-13-34-37(14-15)16-5-6-16)12-24(26(31,32)33,35-22(21)38)19-8-7-17(11-20(19)27)42-10-4-2-3-9-25(28,29)30/h7-8,11,13-14,16H,2-6,9-10,12H2,1H3,(H,35,38)(H,36,39)
InChIKeyDAQPPTBKEAVJKJ-UHFFFAOYSA-N
XLogP4.67
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122511047) is 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CS(=O)(=O)NC(=O)C1=C(c2cnn(C3CC3)c2)CC(c2ccc(OCCCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O.
What is the InChIKey of 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is DAQPPTBKEAVJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7N4O5S/c1-43(40,41)36-23(39)21-18(15-13-34-37(14-15)16-5-6-16)12-24(26(31,32)33,35-22(21)38)19-8-7-17(11-20(19)27)42-10-4-2-3-9-25(28,29)30/h7-8,11,13-14,16H,2-6,9-10,12H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 640.58 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122511047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).