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

C28H32F4N4O5S — CID 131975274

IUPAC(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
SMILESC[C@@]1(c2ccc(OCCCCCC(F)(F)F)cc2F)CC(c2ccn(C3CC3)n2)=C(C(=O)NS(=O)(=O)C2CC2)C(=O)N1
InChIInChI=1S/C28H32F4N4O5S/c1-27(21-10-7-18(15-22(21)29)41-14-4-2-3-12-28(30,31)32)16-20(23-11-13-36(34-23)17-5-6-17)24(25(37)33-27)26(38)35-42(39,40)19-8-9-19/h7,10-11,13,15,17,19H,2-6,8-9,12,14,16H2,1H3,(H,33,37)(H,35,38)/t27-/m0/s1
InChIKeyUYFKDQXHSZAYKG-MHZLTWQESA-N
MW612.65 g/mol
LogP4.66
Rot. Bonds12

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

(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide (PubChem CID 131975274) has the molecular formula C28H32F4N4O5S and a molecular weight of 612.65 g/mol. Its IUPAC name is (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
PubChem CID131975274
Molecular FormulaC28H32F4N4O5S
Molecular Weight612.65 g/mol
Exact Mass612.20
IUPAC Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
SMILESC[C@@]1(c2ccc(OCCCCCC(F)(F)F)cc2F)CC(c2ccn(C3CC3)n2)=C(C(=O)NS(=O)(=O)C2CC2)C(=O)N1
InChIInChI=1S/C28H32F4N4O5S/c1-27(21-10-7-18(15-22(21)29)41-14-4-2-3-12-28(30,31)32)16-20(23-11-13-36(34-23)17-5-6-17)24(25(37)33-27)26(38)35-42(39,40)19-8-9-19/h7,10-11,13,15,17,19H,2-6,8-9,12,14,16H2,1H3,(H,33,37)(H,35,38)/t27-/m0/s1
InChIKeyUYFKDQXHSZAYKG-MHZLTWQESA-N
XLogP4.66
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.66
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)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide (CID 131975274) is (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-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(=O)(=O)C2CC2)C(=O)N1.
What is the InChIKey of (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
The InChIKey is UYFKDQXHSZAYKG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32F4N4O5S/c1-27(21-10-7-18(15-22(21)29)41-14-4-2-3-12-28(30,31)32)16-20(23-11-13-36(34-23)17-5-6-17)24(25(37)33-27)26(38)35-42(39,40)19-8-9-19/h7,10-11,13,15,17,19H,2-6,8-9,12,14,16H2,1H3,(H,33,37)(H,35,38)/t27-/m0/s1.
What are the key properties of (2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?
(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide has a molecular weight of 612.65 g/mol, XLogP of 4.66, 12 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)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131975274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).