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

C26H30F4N4O5S — CID 131975233

IUPAC(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide
SMILESC[C@@]1(c2ccc(OCCCCCC(F)(F)F)cc2F)CC(c2ccn(C3CC3)n2)=C(C(=O)NS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C26H30F4N4O5S/c1-25(19-9-8-17(14-20(19)27)39-13-5-3-4-11-26(28,29)30)15-18(21-10-12-34(32-21)16-6-7-16)22(23(35)31-25)24(36)33-40(2,37)38/h8-10,12,14,16H,3-7,11,13,15H2,1-2H3,(H,31,35)(H,33,36)/t25-/m0/s1
InChIKeyWVMJSYWQYIRVNS-VWLOTQADSA-N
MW586.61 g/mol
LogP4.12
Rot. Bonds11

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

(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide (PubChem CID 131975233) has the molecular formula C26H30F4N4O5S and a molecular weight of 586.61 g/mol. Its IUPAC name is (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide
PubChem CID131975233
Molecular FormulaC26H30F4N4O5S
Molecular Weight586.61 g/mol
Exact Mass586.19
IUPAC Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide
SMILESC[C@@]1(c2ccc(OCCCCCC(F)(F)F)cc2F)CC(c2ccn(C3CC3)n2)=C(C(=O)NS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C26H30F4N4O5S/c1-25(19-9-8-17(14-20(19)27)39-13-5-3-4-11-26(28,29)30)15-18(21-10-12-34(32-21)16-6-7-16)22(23(35)31-25)24(36)33-40(2,37)38/h8-10,12,14,16H,3-7,11,13,15H2,1-2H3,(H,31,35)(H,33,36)/t25-/m0/s1
InChIKeyWVMJSYWQYIRVNS-VWLOTQADSA-N
XLogP4.12
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 54.12
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 (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide (CID 131975233) is (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide is C[C@@]1(c2ccc(OCCCCCC(F)(F)F)cc2F)CC(c2ccn(C3CC3)n2)=C(C(=O)NS(C)(=O)=O)C(=O)N1.
What is the InChIKey of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
The InChIKey is WVMJSYWQYIRVNS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30F4N4O5S/c1-25(19-9-8-17(14-20(19)27)39-13-5-3-4-11-26(28,29)30)15-18(21-10-12-34(32-21)16-6-7-16)22(23(35)31-25)24(36)33-40(2,37)38/h8-10,12,14,16H,3-7,11,13,15H2,1-2H3,(H,31,35)(H,33,36)/t25-/m0/s1.
What are the key properties of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131975233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).