8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile

C31H28ClF3N8 — CID 134213282

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H]3C4=CN(C5(C(F)(F)F)CC5)NN4c4cncc5cccc3c45)cc12
InChIInChI=1S/C31H28ClF3N8/c1-29(2,3)16-39-26-18(11-36)13-38-27-21(26)9-19(10-22(27)32)40-28-20-6-4-5-17-12-37-14-23(25(17)20)43-24(28)15-42(41-43)30(7-8-30)31(33,34)35/h4-6,9-10,12-15,28,40-41H,7-8,16H2,1-3H3,(H,38,39)/t28-/m0/s1
InChIKeyBAEWJRHERJAMTI-NDEPHWFRSA-N
MW605.07 g/mol
LogP7.41
Rot. Bonds5

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile (PubChem CID 134213282) has the molecular formula C31H28ClF3N8 and a molecular weight of 605.07 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile
PubChem CID134213282
Molecular FormulaC31H28ClF3N8
Molecular Weight605.07 g/mol
Exact Mass604.21
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H]3C4=CN(C5(C(F)(F)F)CC5)NN4c4cncc5cccc3c45)cc12
InChIInChI=1S/C31H28ClF3N8/c1-29(2,3)16-39-26-18(11-36)13-38-27-21(26)9-19(10-22(27)32)40-28-20-6-4-5-17-12-37-14-23(25(17)20)43-24(28)15-42(41-43)30(7-8-30)31(33,34)35/h4-6,9-10,12-15,28,40-41H,7-8,16H2,1-3H3,(H,38,39)/t28-/m0/s1
InChIKeyBAEWJRHERJAMTI-NDEPHWFRSA-N
XLogP7.41
TPSA92.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile (CID 134213282) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H]3C4=CN(C5(C(F)(F)F)CC5)NN4c4cncc5cccc3c45)cc12.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile?
The InChIKey is BAEWJRHERJAMTI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28ClF3N8/c1-29(2,3)16-39-26-18(11-36)13-38-27-21(26)9-19(10-22(27)32)40-28-20-6-4-5-17-12-37-14-23(25(17)20)43-24(28)15-42(41-43)30(7-8-30)31(33,34)35/h4-6,9-10,12-15,28,40-41H,7-8,16H2,1-3H3,(H,38,39)/t28-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile has a molecular weight of 605.07 g/mol, XLogP of 7.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(15S)-12-[1-(trifluoromethyl)cyclopropyl]-7,10,11,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134213282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).