8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C27H25Cl2F3N8 — CID 134196986

IUPAC8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3ccc(Cl)nc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc12
InChIInChI=1S/C27H25Cl2F3N8/c1-25(2,3)14-36-22-16(10-33)12-35-24-18(22)8-17(9-19(24)28)37-23(15-4-5-21(29)34-11-15)20-13-40(39-38-20)26(6-7-26)27(30,31)32/h4-5,8-9,11-13,23,37H,6-7,14H2,1-3H3,(H,35,36)/t23-/m0/s1
InChIKeyYGYBCASFRADWPM-QHCPKHFHSA-N
MW589.45 g/mol
LogP7.11
Rot. Bonds7

About 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196986) has the molecular formula C27H25Cl2F3N8 and a molecular weight of 589.45 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134196986
Molecular FormulaC27H25Cl2F3N8
Molecular Weight589.45 g/mol
Exact Mass588.15
IUPAC Name8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3ccc(Cl)nc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc12
InChIInChI=1S/C27H25Cl2F3N8/c1-25(2,3)14-36-22-16(10-33)12-35-24-18(22)8-17(9-19(24)28)37-23(15-4-5-21(29)34-11-15)20-13-40(39-38-20)26(6-7-26)27(30,31)32/h4-5,8-9,11-13,23,37H,6-7,14H2,1-3H3,(H,35,36)/t23-/m0/s1
InChIKeyYGYBCASFRADWPM-QHCPKHFHSA-N
XLogP7.11
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.45
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196986) is 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3ccc(Cl)nc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc12.
What is the InChIKey of 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is YGYBCASFRADWPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25Cl2F3N8/c1-25(2,3)14-36-22-16(10-33)12-35-24-18(22)8-17(9-19(24)28)37-23(15-4-5-21(29)34-11-15)20-13-40(39-38-20)26(6-7-26)27(30,31)32/h4-5,8-9,11-13,23,37H,6-7,14H2,1-3H3,(H,35,36)/t23-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 589.45 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(6-chloro-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).