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

C20H19F3N6OS — CID 139360931

IUPAC4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H19F3N6OS/c1-11(31-19-28-25-10-29(19)2)13-5-6-24-17(9-13)27-18(30)15-7-14(12-3-4-12)8-16(26-15)20(21,22)23/h5-12H,3-4H2,1-2H3,(H,24,27,30)/t11-/m0/s1
InChIKeyJYAWKMDDOATPIN-NSHDSACASA-N
MW448.47 g/mol
LogP4.61
Rot. Bonds6

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

4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360931) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360931
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H19F3N6OS/c1-11(31-19-28-25-10-29(19)2)13-5-6-24-17(9-13)27-18(30)15-7-14(12-3-4-12)8-16(26-15)20(21,22)23/h5-12H,3-4H2,1-2H3,(H,24,27,30)/t11-/m0/s1
InChIKeyJYAWKMDDOATPIN-NSHDSACASA-N
XLogP4.61
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360931) is 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JYAWKMDDOATPIN-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F3N6OS/c1-11(31-19-28-25-10-29(19)2)13-5-6-24-17(9-13)27-18(30)15-7-14(12-3-4-12)8-16(26-15)20(21,22)23/h5-12H,3-4H2,1-2H3,(H,24,27,30)/t11-/m0/s1.
What are the key properties of 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).