N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C18H15F4N5OS — CID 139360713

IUPACN-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H15F4N5OS/c1-10(29-17-26-23-9-27(17)2)11-6-7-12(19)14(8-11)25-16(28)13-4-3-5-15(24-13)18(20,21)22/h3-10H,1-2H3,(H,25,28)/t10-/m0/s1
InChIKeyRLSBDFZEBZBCSD-JTQLQIEISA-N
MW425.41 g/mol
LogP4.47
Rot. Bonds5

About N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360713) has the molecular formula C18H15F4N5OS and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360713
Molecular FormulaC18H15F4N5OS
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC NameN-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H15F4N5OS/c1-10(29-17-26-23-9-27(17)2)11-6-7-12(19)14(8-11)25-16(28)13-4-3-5-15(24-13)18(20,21)22/h3-10H,1-2H3,(H,25,28)/t10-/m0/s1
InChIKeyRLSBDFZEBZBCSD-JTQLQIEISA-N
XLogP4.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360724
N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)isoquinoline-3-carboxamide
CID 139360486
2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
CID 139360895
(R)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360864
1-(4-fluorophenyl)-2-{[4-methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 934125
4-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139349881
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
6-methylsulfonyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350696
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139350740
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 139360306
4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139360320
6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 139360328

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360713) is N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RLSBDFZEBZBCSD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F4N5OS/c1-10(29-17-26-23-9-27(17)2)11-6-7-12(19)14(8-11)25-16(28)13-4-3-5-15(24-13)18(20,21)22/h3-10H,1-2H3,(H,25,28)/t10-/m0/s1.
What are the key properties of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).