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

C19H14F3N7O — CID 164628913

IUPACN-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3nccnc23)n1)C(F)(F)F
InChIInChI=1S/C19H14F3N7O/c1-11(19(20,21)22)29-10-25-28-17(29)14-6-3-7-15(26-14)27-18(30)12-4-2-5-13-16(12)24-9-8-23-13/h2-11H,1H3,(H,26,27,30)/t11-/m0/s1
InChIKeyLKOPVGNIFBUBBW-NSHDSACASA-N
MW413.36 g/mol
LogP3.66
Rot. Bonds4

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

N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 164628913) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide
PubChem CID164628913
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC NameN-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3nccnc23)n1)C(F)(F)F
InChIInChI=1S/C19H14F3N7O/c1-11(19(20,21)22)29-10-25-28-17(29)14-6-3-7-15(26-14)27-18(30)12-4-2-5-13-16(12)24-9-8-23-13/h2-11H,1H3,(H,26,27,30)/t11-/m0/s1
InChIKeyLKOPVGNIFBUBBW-NSHDSACASA-N
XLogP3.66
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide?
The IUPAC name of N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 164628913) is N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide is C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3nccnc23)n1)C(F)(F)F.
What is the InChIKey of N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide?
The InChIKey is LKOPVGNIFBUBBW-NSHDSACASA-N. The full InChI is InChI=1S/C19H14F3N7O/c1-11(19(20,21)22)29-10-25-28-17(29)14-6-3-7-15(26-14)27-18(30)12-4-2-5-13-16(12)24-9-8-23-13/h2-11H,1H3,(H,26,27,30)/t11-/m0/s1.
What are the key properties of N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide?
N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 164628913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).