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

C18H17F3N6OS — CID 139360810

IUPAC4-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6OS/c1-10-6-13(24-14(7-10)18(19,20)21)16(28)25-15-8-12(4-5-22-15)11(2)29-17-26-23-9-27(17)3/h4-9,11H,1-3H3,(H,22,25,28)/t11-/m0/s1
InChIKeyNIMLRYNFRBQSJM-NSHDSACASA-N
MW422.44 g/mol
LogP4.04
Rot. Bonds5

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

4-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360810) has the molecular formula C18H17F3N6OS and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-methyl-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-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360810
Molecular FormulaC18H17F3N6OS
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name4-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6OS/c1-10-6-13(24-14(7-10)18(19,20)21)16(28)25-15-8-12(4-5-22-15)11(2)29-17-26-23-9-27(17)3/h4-9,11H,1-3H3,(H,22,25,28)/t11-/m0/s1
InChIKeyNIMLRYNFRBQSJM-NSHDSACASA-N
XLogP4.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-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-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360810) is 4-methyl-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-methyl-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-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)nc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NIMLRYNFRBQSJM-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F3N6OS/c1-10-6-13(24-14(7-10)18(19,20)21)16(28)25-15-8-12(4-5-22-15)11(2)29-17-26-23-9-27(17)3/h4-9,11H,1-3H3,(H,22,25,28)/t11-/m0/s1.
What are the key properties of 4-methyl-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
4-methyl-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 422.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 139360810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).