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

C21H22F3N5O2S — CID 139360837

IUPAC4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-12(32-19-28-25-11-29(19)4)13-6-5-7-15(8-13)26-18(30)16-9-14(20(2,3)31)10-17(27-16)21(22,23)24/h5-12,31H,1-4H3,(H,26,30)/t12-/m0/s1
InChIKeyWGDFQWAVRPLYQN-LBPRGKRZSA-N
MW465.50 g/mol
LogP4.56
Rot. Bonds6

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

4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360837) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360837
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-12(32-19-28-25-11-29(19)4)13-6-5-7-15(8-13)26-18(30)16-9-14(20(2,3)31)10-17(27-16)21(22,23)24/h5-12,31H,1-4H3,(H,26,30)/t12-/m0/s1
InChIKeyWGDFQWAVRPLYQN-LBPRGKRZSA-N
XLogP4.56
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(R)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360864
6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139350459
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
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide
CID 139360487
6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360495
5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139360506
6-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360510
6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360539
N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139360713
4,6-dimethyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360749

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360837) is 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WGDFQWAVRPLYQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-12(32-19-28-25-11-29(19)4)13-6-5-7-15(8-13)26-18(30)16-9-14(20(2,3)31)10-17(27-16)21(22,23)24/h5-12,31H,1-4H3,(H,26,30)/t12-/m0/s1.
What are the key properties of 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).