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

C20H20FN5OS — CID 139360539

IUPAC6-cyclopropyl-5-fluoro-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)c2ccc(F)c(C3CC3)n2)c1
InChIInChI=1S/C20H20FN5OS/c1-12(28-20-25-22-11-26(20)2)14-4-3-5-15(10-14)23-19(27)17-9-8-16(21)18(24-17)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyVULGZHCAUCCOEE-LBPRGKRZSA-N
MW397.48 g/mol
LogP4.33
Rot. Bonds6

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

6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139360539) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
PubChem CID139360539
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name6-cyclopropyl-5-fluoro-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)c2ccc(F)c(C3CC3)n2)c1
InChIInChI=1S/C20H20FN5OS/c1-12(28-20-25-22-11-26(20)2)14-4-3-5-15(10-14)23-19(27)17-9-8-16(21)18(24-17)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyVULGZHCAUCCOEE-LBPRGKRZSA-N
XLogP4.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.33
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 121304538
CID 121304538
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
US10239870, Example 191
CID 121304434
US10239870, Example 185
CID 121304560
US10239870, Example 179
CID 132153544
(R)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360864
USRE48711, Example 138
CID 58103030
USRE48711, Example 148
CID 58103060
USRE48711, Example 48
CID 58103075

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (CID 139360539) is 6-cyclopropyl-5-fluoro-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-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-5-fluoro-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)c2ccc(F)c(C3CC3)n2)c1.
What is the InChIKey of 6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The InChIKey is VULGZHCAUCCOEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12(28-20-25-22-11-26(20)2)14-4-3-5-15(10-14)23-19(27)17-9-8-16(21)18(24-17)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,23,27)/t12-/m0/s1.
What are the key properties of 6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139360539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).