6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

C24H19F3N8O — CID 166568095

IUPAC6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](c1ncnn1-c1ccc(C#N)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(C(=O)C3CC3)cc12
InChIInChI=1S/C24H19F3N8O/c1-13(22-32-12-33-35(22)19-6-3-14(9-28)10-29-19)34(2)23-17-7-16(21(36)15-4-5-15)8-18(24(25,26)27)20(17)30-11-31-23/h3,6-8,10-13,15H,4-5H2,1-2H3/t13-/m0/s1
InChIKeyZGBOQVCXHJYUTC-ZDUSSCGKSA-N
MW492.47 g/mol
LogP4.29
Rot. Bonds6

About 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (PubChem CID 166568095) has the molecular formula C24H19F3N8O and a molecular weight of 492.47 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
PubChem CID166568095
Molecular FormulaC24H19F3N8O
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](c1ncnn1-c1ccc(C#N)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(C(=O)C3CC3)cc12
InChIInChI=1S/C24H19F3N8O/c1-13(22-32-12-33-35(22)19-6-3-14(9-28)10-29-19)34(2)23-17-7-16(21(36)15-4-5-15)8-18(24(25,26)27)20(17)30-11-31-23/h3,6-8,10-13,15H,4-5H2,1-2H3/t13-/m0/s1
InChIKeyZGBOQVCXHJYUTC-ZDUSSCGKSA-N
XLogP4.29
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (CID 166568095) is 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is C[C@@H](c1ncnn1-c1ccc(C#N)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(C(=O)C3CC3)cc12.
What is the InChIKey of 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZGBOQVCXHJYUTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F3N8O/c1-13(22-32-12-33-35(22)19-6-3-14(9-28)10-29-19)34(2)23-17-7-16(21(36)15-4-5-15)8-18(24(25,26)27)20(17)30-11-31-23/h3,6-8,10-13,15H,4-5H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 492.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166568095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).