2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide

C18H17F3N6O2 — CID 153384518

IUPAC2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ncc(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C18H17F3N6O2/c1-10-7-12(17(29-3)22-8-10)16(28)25-14-6-4-5-13(24-14)15-26-23-9-27(15)11(2)18(19,20)21/h4-9,11H,1-3H3,(H,24,25,28)/t11-/m0/s1
InChIKeyOAAXYPWUQKUIHK-NSHDSACASA-N
MW406.37 g/mol
LogP3.43
Rot. Bonds5

About 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide

2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 153384518) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID153384518
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ncc(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C18H17F3N6O2/c1-10-7-12(17(29-3)22-8-10)16(28)25-14-6-4-5-13(24-14)15-26-23-9-27(15)11(2)18(19,20)21/h4-9,11H,1-3H3,(H,24,25,28)/t11-/m0/s1
InChIKeyOAAXYPWUQKUIHK-NSHDSACASA-N
XLogP3.43
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide (CID 153384518) is 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide is COc1ncc(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1.
What is the InChIKey of 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is OAAXYPWUQKUIHK-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-10-7-12(17(29-3)22-8-10)16(28)25-14-6-4-5-13(24-14)15-26-23-9-27(15)11(2)18(19,20)21/h4-9,11H,1-3H3,(H,24,25,28)/t11-/m0/s1.
What are the key properties of 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide?
2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 153384518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).