6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

C32H27ClF4N8 — CID 134196948

IUPAC6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILESCC(C)(CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F
InChIInChI=1S/C32H27ClF4N8/c1-30(2,32(35,36)37)16-41-26-18(13-38)14-40-27-22(26)8-19(9-23(27)33)42-29(21-5-6-24(34)28-20(21)4-3-7-39-28)25-15-45(44-43-25)31-10-17(11-31)12-31/h3-9,14-15,17,29,42H,10-12,16H2,1-2H3,(H,40,41)/t17?,29-,31?/m0/s1
InChIKeySHRUNOOLMPNPKW-UUZOKTDESA-N
MW635.07 g/mol
LogP7.75
Rot. Bonds8

About 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134196948) has the molecular formula C32H27ClF4N8 and a molecular weight of 635.07 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
PubChem CID134196948
Molecular FormulaC32H27ClF4N8
Molecular Weight635.07 g/mol
Exact Mass634.20
IUPAC Name6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILESCC(C)(CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F
InChIInChI=1S/C32H27ClF4N8/c1-30(2,32(35,36)37)16-41-26-18(13-38)14-40-27-22(26)8-19(9-23(27)33)42-29(21-5-6-24(34)28-20(21)4-3-7-39-28)25-15-45(44-43-25)31-10-17(11-31)12-31/h3-9,14-15,17,29,42H,10-12,16H2,1-2H3,(H,40,41)/t17?,29-,31?/m0/s1
InChIKeySHRUNOOLMPNPKW-UUZOKTDESA-N
XLogP7.75
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-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 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134196948) is 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is CC(C)(CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F.
What is the InChIKey of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
The InChIKey is SHRUNOOLMPNPKW-UUZOKTDESA-N. The full InChI is InChI=1S/C32H27ClF4N8/c1-30(2,32(35,36)37)16-41-26-18(13-38)14-40-27-22(26)8-19(9-23(27)33)42-29(21-5-6-24(34)28-20(21)4-3-7-39-28)25-15-45(44-43-25)31-10-17(11-31)12-31/h3-9,14-15,17,29,42H,10-12,16H2,1-2H3,(H,40,41)/t17?,29-,31?/m0/s1.
What are the key properties of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 635.07 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).