8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C32H29ClF4N8 — CID 134212221

IUPAC8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)c1ccccc1
InChIInChI=1S/C32H29ClF4N8/c1-3-25(19-7-5-4-6-8-19)42-28-20(15-38)16-39-29-23(28)13-21(14-24(29)33)41-30(22-9-10-27(34)40-18(22)2)26-17-45(44-43-26)31(11-12-31)32(35,36)37/h4-10,13-14,16-17,25,30,41,43-44H,3,11-12H2,1-2H3,(H,39,42)/t25-,30+/m1/s1
InChIKeyLXBLQUXFUMSAKZ-RNAHPLFWSA-N
MW637.09 g/mol
LogP7.58
Rot. Bonds9

About 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 134212221) has the molecular formula C32H29ClF4N8 and a molecular weight of 637.09 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID134212221
Molecular FormulaC32H29ClF4N8
Molecular Weight637.09 g/mol
Exact Mass636.21
IUPAC Name8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)c1ccccc1
InChIInChI=1S/C32H29ClF4N8/c1-3-25(19-7-5-4-6-8-19)42-28-20(15-38)16-39-29-23(28)13-21(14-24(29)33)41-30(22-9-10-27(34)40-18(22)2)26-17-45(44-43-26)31(11-12-31)32(35,36)37/h4-10,13-14,16-17,25,30,41,43-44H,3,11-12H2,1-2H3,(H,39,42)/t25-,30+/m1/s1
InChIKeyLXBLQUXFUMSAKZ-RNAHPLFWSA-N
XLogP7.58
TPSA100.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 134212221) is 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is LXBLQUXFUMSAKZ-RNAHPLFWSA-N. The full InChI is InChI=1S/C32H29ClF4N8/c1-3-25(19-7-5-4-6-8-19)42-28-20(15-38)16-39-29-23(28)13-21(14-24(29)33)41-30(22-9-10-27(34)40-18(22)2)26-17-45(44-43-26)31(11-12-31)32(35,36)37/h4-10,13-14,16-17,25,30,41,43-44H,3,11-12H2,1-2H3,(H,39,42)/t25-,30+/m1/s1.
What are the key properties of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 637.09 g/mol, XLogP of 7.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).