6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide

C20H14F6N8O — CID 166568038

IUPAC6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
SMILESC[C@H](Nc1ncnc2c(C(F)(F)F)cc(C(F)(F)F)cc12)c1ncnn1-c1ccc(C(N)=O)cn1
InChIInChI=1S/C20H14F6N8O/c1-9(18-31-8-32-34(18)14-3-2-10(6-28-14)16(27)35)33-17-12-4-11(19(21,22)23)5-13(20(24,25)26)15(12)29-7-30-17/h2-9H,1H3,(H2,27,35)(H,29,30,33)/t9-/m0/s1
InChIKeyWWQNGIIHNDEURI-VIFPVBQESA-N
MW496.38 g/mol
LogP3.92
Rot. Bonds5

About 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide

6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide (PubChem CID 166568038) has the molecular formula C20H14F6N8O and a molecular weight of 496.38 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
PubChem CID166568038
Molecular FormulaC20H14F6N8O
Molecular Weight496.38 g/mol
Exact Mass496.12
IUPAC Name6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
SMILESC[C@H](Nc1ncnc2c(C(F)(F)F)cc(C(F)(F)F)cc12)c1ncnn1-c1ccc(C(N)=O)cn1
InChIInChI=1S/C20H14F6N8O/c1-9(18-31-8-32-34(18)14-3-2-10(6-28-14)16(27)35)33-17-12-4-11(19(21,22)23)5-13(20(24,25)26)15(12)29-7-30-17/h2-9H,1H3,(H2,27,35)(H,29,30,33)/t9-/m0/s1
InChIKeyWWQNGIIHNDEURI-VIFPVBQESA-N
XLogP3.92
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide (CID 166568038) is 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide is C[C@H](Nc1ncnc2c(C(F)(F)F)cc(C(F)(F)F)cc12)c1ncnn1-c1ccc(C(N)=O)cn1.
What is the InChIKey of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WWQNGIIHNDEURI-VIFPVBQESA-N. The full InChI is InChI=1S/C20H14F6N8O/c1-9(18-31-8-32-34(18)14-3-2-10(6-28-14)16(27)35)33-17-12-4-11(19(21,22)23)5-13(20(24,25)26)15(12)29-7-30-17/h2-9H,1H3,(H2,27,35)(H,29,30,33)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide?
6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166568038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).