8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H31ClF2N8 — CID 134212264

IUPAC8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4ccncc34)cc12
InChIInChI=1S/C31H31ClF2N8/c1-30(2,3)17-38-26-19(13-35)14-37-27-22(26)11-20(12-24(27)32)39-28(21-6-4-5-18-7-10-36-15-23(18)21)25-16-42(41-40-25)31(8-9-31)29(33)34/h4-7,10-12,14-16,28-29,39-41H,8-9,17H2,1-3H3,(H,37,38)/t28-/m0/s1
InChIKeyLMHQBAHKUJVHHG-NDEPHWFRSA-N
MW589.09 g/mol
LogP6.88
Rot. Bonds8

About 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134212264) has the molecular formula C31H31ClF2N8 and a molecular weight of 589.09 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134212264
Molecular FormulaC31H31ClF2N8
Molecular Weight589.09 g/mol
Exact Mass588.23
IUPAC Name8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4ccncc34)cc12
InChIInChI=1S/C31H31ClF2N8/c1-30(2,3)17-38-26-19(13-35)14-37-27-22(26)11-20(12-24(27)32)39-28(21-6-4-5-18-7-10-36-15-23(18)21)25-16-42(41-40-25)31(8-9-31)29(33)34/h4-7,10-12,14-16,28-29,39-41H,8-9,17H2,1-3H3,(H,37,38)/t28-/m0/s1
InChIKeyLMHQBAHKUJVHHG-NDEPHWFRSA-N
XLogP6.88
TPSA100.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]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)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134212264) is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4ccncc34)cc12.
What is the InChIKey of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is LMHQBAHKUJVHHG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31ClF2N8/c1-30(2,3)17-38-26-19(13-35)14-37-27-22(26)11-20(12-24(27)32)39-28(21-6-4-5-18-7-10-36-15-23(18)21)25-16-42(41-40-25)31(8-9-31)29(33)34/h4-7,10-12,14-16,28-29,39-41H,8-9,17H2,1-3H3,(H,37,38)/t28-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 589.09 g/mol, XLogP of 6.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).