2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C18H21F3N6O2 — CID 92634373

IUPAC2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCN(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C18H21F3N6O2/c1-12-14(4-5-15(24-12)18(19,20)21)17(29)25-13-3-2-7-26(8-6-13)16(28)9-27-11-22-10-23-27/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,25,29)/t13-/m0/s1
InChIKeyHVNVVPKQPFDSPH-ZDUSSCGKSA-N
MW410.40 g/mol
LogP1.81
Rot. Bonds4

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

2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 92634373) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID92634373
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCN(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C18H21F3N6O2/c1-12-14(4-5-15(24-12)18(19,20)21)17(29)25-13-3-2-7-26(8-6-13)16(28)9-27-11-22-10-23-27/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,25,29)/t13-/m0/s1
InChIKeyHVNVVPKQPFDSPH-ZDUSSCGKSA-N
XLogP1.81
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R)-1-(1-ethylpyrazole-3-carbonyl)azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 92634667
N-cyclohexyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31852499
2-methyl-N-[1-(5-methyl-1H-pyrazole-4-carbonyl)azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 110248413
N-[4-(hydroxymethyl)cyclooctyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 162582023
N-(4-hydroxycyclohexyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134004658
N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 124938802
2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267596
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
(3-methylpiperidin-1-yl)-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134005087
2-chloro-N-cyclohexyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 171367592
2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46981446
[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 95294843

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 92634373) is 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCN(C(=O)Cn2cncn2)CC1.
What is the InChIKey of 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HVNVVPKQPFDSPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-12-14(4-5-15(24-12)18(19,20)21)17(29)25-13-3-2-7-26(8-6-13)16(28)9-27-11-22-10-23-27/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,25,29)/t13-/m0/s1.
What are the key properties of 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4S)-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 92634373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).