N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide

C25H23F4N3O5S2 — CID 129050907

IUPACN-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1c(-c2ncc(C3CC3)s2)cc(-c2ccc(OCCCC(F)(F)F)cc2F)[nH]c1=O
InChIInChI=1S/C25H23F4N3O5S2/c26-18-10-14(37-9-1-8-25(27,28)29)4-7-16(18)19-11-17(24-30-12-20(38-24)13-2-3-13)21(22(33)31-19)23(34)32-39(35,36)15-5-6-15/h4,7,10-13,15H,1-3,5-6,8-9H2,(H,31,33)(H,32,34)
InChIKeyUCACQBAJAMICDN-UHFFFAOYSA-N
MW585.60 g/mol
LogP5.13
Rot. Bonds10

About N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide

N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 129050907) has the molecular formula C25H23F4N3O5S2 and a molecular weight of 585.60 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID129050907
Molecular FormulaC25H23F4N3O5S2
Molecular Weight585.60 g/mol
Exact Mass585.10
IUPAC NameN-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1c(-c2ncc(C3CC3)s2)cc(-c2ccc(OCCCC(F)(F)F)cc2F)[nH]c1=O
InChIInChI=1S/C25H23F4N3O5S2/c26-18-10-14(37-9-1-8-25(27,28)29)4-7-16(18)19-11-17(24-30-12-20(38-24)13-2-3-13)21(22(33)31-19)23(34)32-39(35,36)15-5-6-15/h4,7,10-13,15H,1-3,5-6,8-9H2,(H,31,33)(H,32,34)
InChIKeyUCACQBAJAMICDN-UHFFFAOYSA-N
XLogP5.13
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 129050907) is N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide is O=C(NS(=O)(=O)C1CC1)c1c(-c2ncc(C3CC3)s2)cc(-c2ccc(OCCCC(F)(F)F)cc2F)[nH]c1=O.
What is the InChIKey of N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is UCACQBAJAMICDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O5S2/c26-18-10-14(37-9-1-8-25(27,28)29)4-7-16(18)19-11-17(24-30-12-20(38-24)13-2-3-13)21(22(33)31-19)23(34)32-39(35,36)15-5-6-15/h4,7,10-13,15H,1-3,5-6,8-9H2,(H,31,33)(H,32,34).
What are the key properties of N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 129050907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).