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

C21H20F3N5OS — CID 139360328

IUPAC6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C3CC3)n2)c1
InChIInChI=1S/C21H20F3N5OS/c1-12(31-20-28-25-11-29(20)2)14-4-3-5-16(8-14)26-19(30)18-10-15(21(22,23)24)9-17(27-18)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,26,30)/t12-/m0/s1
InChIKeyQEBXQIXOJYKHSR-LBPRGKRZSA-N
MW447.49 g/mol
LogP5.21
Rot. Bonds6

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

6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360328) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360328
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C3CC3)n2)c1
InChIInChI=1S/C21H20F3N5OS/c1-12(31-20-28-25-11-29(20)2)14-4-3-5-16(8-14)26-19(30)18-10-15(21(22,23)24)9-17(27-18)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,26,30)/t12-/m0/s1
InChIKeyQEBXQIXOJYKHSR-LBPRGKRZSA-N
XLogP5.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 121304538
CID 121304538
CID 121304654
CID 121304654
(S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360724
2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
CID 139360895
US10239870, Example 191
CID 121304434
US10239870, Example 185
CID 121304560
US10239870, Example 179
CID 132153544
USRE48711, Example 223
CID 58103035
US10239870, Example 193
CID 121304440
US10239870, Example 197
CID 121304503
US10239870, Example 186
CID 121304505
US10239870, Example 195
CID 121304561

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 139360328) is 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C3CC3)n2)c1.
What is the InChIKey of 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is QEBXQIXOJYKHSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-12(31-20-28-25-11-29(20)2)14-4-3-5-16(8-14)26-19(30)18-10-15(21(22,23)24)9-17(27-18)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,26,30)/t12-/m0/s1.
What are the key properties of 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).