(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile

C31H27ClF6N8 — CID 124181751

IUPAC8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILESCC(C)(CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)N[C@@H](C3=C4C=CC=NC4=C(C=C3)F)C5=CN(NN5)C6(CC6)C(F)F)C(F)(F)F
InChIInChI=1S/C31H27ClF6N8/c1-29(2,31(36,37)38)15-42-24-16(12-39)13-41-25-20(24)10-17(11-21(25)32)43-27(19-5-6-22(33)26-18(19)4-3-9-40-26)23-14-46(45-44-23)30(7-8-30)28(34)35/h3-6,9-11,13-14,27-28,43-45H,7-8,15H2,1-2H3,(H,41,42)/t27-/m0/s1
InChIKeyCKDZVCJQHKUUNT-MHZLTWQESA-N
MW661.00 g/mol
LogP9.20
Rot. Bonds9

About (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile

(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile (PubChem CID 124181751) has the molecular formula C31H27ClF6N8 and a molecular weight of 661.00 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile
PubChem CID124181751
Molecular FormulaC31H27ClF6N8
Molecular Weight661.00 g/mol
Exact Mass660.20
IUPAC Name8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILESCC(C)(CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)N[C@@H](C3=C4C=CC=NC4=C(C=C3)F)C5=CN(NN5)C6(CC6)C(F)F)C(F)(F)F
InChIInChI=1S/C31H27ClF6N8/c1-29(2,31(36,37)38)15-42-24-16(12-39)13-41-25-20(24)10-17(11-21(25)32)43-27(19-5-6-22(33)26-18(19)4-3-9-40-26)23-14-46(45-44-23)30(7-8-30)28(34)35/h3-6,9-11,13-14,27-28,43-45H,7-8,15H2,1-2H3,(H,41,42)/t27-/m0/s1
InChIKeyCKDZVCJQHKUUNT-MHZLTWQESA-N
XLogP9.20
TPSA101.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms46
Complexity1170

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.00
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile?
The IUPAC name of (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile (CID 124181751) is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile?
The canonical SMILES for (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile is CC(C)(CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)N[C@@H](C3=C4C=CC=NC4=C(C=C3)F)C5=CN(NN5)C6(CC6)C(F)F)C(F)(F)F.
What is the InChIKey of (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile?
The InChIKey is CKDZVCJQHKUUNT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27ClF6N8/c1-29(2,31(36,37)38)15-42-24-16(12-39)13-41-25-20(24)10-17(11-21(25)32)43-27(19-5-6-22(33)26-18(19)4-3-9-40-26)23-14-46(45-44-23)30(7-8-30)28(34)35/h3-6,9-11,13-14,27-28,43-45H,7-8,15H2,1-2H3,(H,41,42)/t27-/m0/s1.
What are the key properties of (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile?
(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile has a molecular weight of 661.00 g/mol, XLogP of 9.20, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(8-fluoroquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile is sourced from PubChem (CID 124181751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).