N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide

C20H15F3N6O — CID 164626142

IUPACN-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3cccnc23)n1)C(F)(F)F
InChIInChI=1S/C20H15F3N6O/c1-12(20(21,22)23)29-11-25-28-18(29)15-8-3-9-16(26-15)27-19(30)14-7-2-5-13-6-4-10-24-17(13)14/h2-12H,1H3,(H,26,27,30)/t12-/m0/s1
InChIKeyFBHUNJDTZCDBGA-LBPRGKRZSA-N
MW412.38 g/mol
LogP4.26
Rot. Bonds4

About N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide

N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide (PubChem CID 164626142) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide
PubChem CID164626142
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC NameN-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3cccnc23)n1)C(F)(F)F
InChIInChI=1S/C20H15F3N6O/c1-12(20(21,22)23)29-11-25-28-18(29)15-8-3-9-16(26-15)27-19(30)14-7-2-5-13-6-4-10-24-17(13)14/h2-12H,1H3,(H,26,27,30)/t12-/m0/s1
InChIKeyFBHUNJDTZCDBGA-LBPRGKRZSA-N
XLogP4.26
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]quinoline-8-carboxamide?
The IUPAC name of N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide (CID 164626142) is N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-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]quinoline-8-carboxamide?
The canonical SMILES for N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide is C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3cccnc23)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]quinoline-8-carboxamide?
The InChIKey is FBHUNJDTZCDBGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-12(20(21,22)23)29-11-25-28-18(29)15-8-3-9-16(26-15)27-19(30)14-7-2-5-13-6-4-10-24-17(13)14/h2-12H,1H3,(H,26,27,30)/t12-/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]quinoline-8-carboxamide?
N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinoline-8-carboxamide has a molecular weight of 412.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]quinoline-8-carboxamide is sourced from PubChem (CID 164626142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).