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

C19H19F2N5OS — CID 139360868

IUPAC6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1
InChIInChI=1S/C19H19F2N5OS/c1-12(28-18-25-22-11-26(18)3)13-6-4-7-14(10-13)23-17(27)15-8-5-9-16(24-15)19(2,20)21/h4-12H,1-3H3,(H,23,27)/t12-/m0/s1
InChIKeyZSXOIHBMABFVGZ-LBPRGKRZSA-N
MW403.46 g/mol
LogP4.43
Rot. Bonds6

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

6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139360868) has the molecular formula C19H19F2N5OS and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
PubChem CID139360868
Molecular FormulaC19H19F2N5OS
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1
InChIInChI=1S/C19H19F2N5OS/c1-12(28-18-25-22-11-26(18)3)13-6-4-7-14(10-13)23-17(27)15-8-5-9-16(24-15)19(2,20)21/h4-12H,1-3H3,(H,23,27)/t12-/m0/s1
InChIKeyZSXOIHBMABFVGZ-LBPRGKRZSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.43
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
CID 121304654
CID 121304654
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
USRE48711, Example 58
CID 49870615
USRE48711, Example 63
CID 66851955
US10239870, Example 193
CID 121304440
US10239870, Example 195
CID 121304561
US10239870, Example 199
CID 121304610
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-sulfamoyl-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139349639
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

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (CID 139360868) is 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.
What is the InChIKey of 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The InChIKey is ZSXOIHBMABFVGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F2N5OS/c1-12(28-18-25-22-11-26(18)3)13-6-4-7-14(10-13)23-17(27)15-8-5-9-16(24-15)19(2,20)21/h4-12H,1-3H3,(H,23,27)/t12-/m0/s1.
What are the key properties of 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139360868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).