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

C33H32ClF2N9 — CID 155314176

IUPAC6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCc1c(-c2ccnnc2)cccc1[C@H](Nc1cc(Cl)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C33H32ClF2N9/c1-19-23(20-8-11-40-41-16-20)6-5-7-24(19)30(27-17-45(44-43-27)33(9-10-33)31(35)36)42-26-13-22(34)12-25-28(39-18-32(2,3)4)21(14-37)15-38-29(25)26/h5-8,11-13,15-17,30-31,42H,9-10,18H2,1-4H3,(H,38,39)/t30-/m0/s1
InChIKeyFLKUQVXRVWFAIB-PMERELPUSA-N
MW628.13 g/mol
LogP7.53
Rot. Bonds9

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

6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 155314176) has the molecular formula C33H32ClF2N9 and a molecular weight of 628.13 g/mol. Its IUPAC name is 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID155314176
Molecular FormulaC33H32ClF2N9
Molecular Weight628.13 g/mol
Exact Mass627.24
IUPAC Name6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCc1c(-c2ccnnc2)cccc1[C@H](Nc1cc(Cl)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C33H32ClF2N9/c1-19-23(20-8-11-40-41-16-20)6-5-7-24(19)30(27-17-45(44-43-27)33(9-10-33)31(35)36)42-26-13-22(34)12-25-28(39-18-32(2,3)4)21(14-37)15-38-29(25)26/h5-8,11-13,15-17,30-31,42H,9-10,18H2,1-4H3,(H,38,39)/t30-/m0/s1
InChIKeyFLKUQVXRVWFAIB-PMERELPUSA-N
XLogP7.53
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(3-imidazol-1-yl-2-methylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
CID 155314743
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196164
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197140
4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
CID 155314506
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
6-chloro-8-[[(S)-(4-cyano-2-methylphenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314470
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196095
4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(tetrazol-1-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
CID 155314536
8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile
CID 155314539
8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196659
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196582
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
CID 134196501

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 155314176) is 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1c(-c2ccnnc2)cccc1[C@H](Nc1cc(Cl)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)F)CC2)nn1.
What is the InChIKey of 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is FLKUQVXRVWFAIB-PMERELPUSA-N. The full InChI is InChI=1S/C33H32ClF2N9/c1-19-23(20-8-11-40-41-16-20)6-5-7-24(19)30(27-17-45(44-43-27)33(9-10-33)31(35)36)42-26-13-22(34)12-25-28(39-18-32(2,3)4)21(14-37)15-38-29(25)26/h5-8,11-13,15-17,30-31,42H,9-10,18H2,1-4H3,(H,38,39)/t30-/m0/s1.
What are the key properties of 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 628.13 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).