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

C17H14ClF3N6O2 — CID 153384513

IUPAC5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ncc(Cl)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C17H14ClF3N6O2/c1-9(17(19,20)21)27-8-23-26-14(27)12-4-3-5-13(24-12)25-15(28)11-6-10(18)7-22-16(11)29-2/h3-9H,1-2H3,(H,24,25,28)/t9-/m0/s1
InChIKeyXHMQCBKRHSQZSP-VIFPVBQESA-N
MW426.79 g/mol
LogP3.77
Rot. Bonds5

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

5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 153384513) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID153384513
Molecular FormulaC17H14ClF3N6O2
Molecular Weight426.79 g/mol
Exact Mass426.08
IUPAC Name5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ncc(Cl)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIInChI=1S/C17H14ClF3N6O2/c1-9(17(19,20)21)27-8-23-26-14(27)12-4-3-5-13(24-12)25-15(28)11-6-10(18)7-22-16(11)29-2/h3-9H,1-2H3,(H,24,25,28)/t9-/m0/s1
InChIKeyXHMQCBKRHSQZSP-VIFPVBQESA-N
XLogP3.77
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-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 5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide (CID 153384513) is 5-chloro-2-methoxy-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 5-chloro-2-methoxy-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 5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide is COc1ncc(Cl)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is XHMQCBKRHSQZSP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c1-9(17(19,20)21)27-8-23-26-14(27)12-4-3-5-13(24-12)25-15(28)11-6-10(18)7-22-16(11)29-2/h3-9H,1-2H3,(H,24,25,28)/t9-/m0/s1.
What are the key properties of 5-chloro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide?
5-chloro-2-methoxy-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 426.79 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-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 153384513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).