1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol

C25H22F6N6O — CID 155043516

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H22F6N6O/c1-14-22-19-8-3-15(16-12-32-36(2)13-16)11-20(19)21(9-10-37(22)35-34-14)33-18-6-4-17(5-7-18)23(38,24(26,27)28)25(29,30)31/h3-8,11-13,21,33,38H,9-10H2,1-2H3
InChIKeySLBYWAQATPGMSO-UHFFFAOYSA-N
MW536.48 g/mol
LogP5.52
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol (PubChem CID 155043516) has the molecular formula C25H22F6N6O and a molecular weight of 536.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol
PubChem CID155043516
Molecular FormulaC25H22F6N6O
Molecular Weight536.48 g/mol
Exact Mass536.18
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H22F6N6O/c1-14-22-19-8-3-15(16-12-32-36(2)13-16)11-20(19)21(9-10-37(22)35-34-14)33-18-6-4-17(5-7-18)23(38,24(26,27)28)25(29,30)31/h3-8,11-13,21,33,38H,9-10H2,1-2H3
InChIKeySLBYWAQATPGMSO-UHFFFAOYSA-N
XLogP5.52
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol (CID 155043516) is 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol is Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)CC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol?
The InChIKey is SLBYWAQATPGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O/c1-14-22-19-8-3-15(16-12-32-36(2)13-16)11-20(19)21(9-10-37(22)35-34-14)33-18-6-4-17(5-7-18)23(38,24(26,27)28)25(29,30)31/h3-8,11-13,21,33,38H,9-10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol has a molecular weight of 536.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 155043516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).