4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile

C30H31F4N7 — CID 161442122

IUPAC4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(C)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C30H31F4N7/c1-17-10-19(12-23-26(17)36-14-20(13-35)27(23)37-16-28(3,4)5)11-22(21-6-7-25(31)38-18(21)2)24-15-41(40-39-24)29(8-9-29)30(32,33)34/h6-7,10,12,14-15,22H,8-9,11,16H2,1-5H3,(H,36,37)/t22-/m0/s1
InChIKeyVZKJZJMXXHSNPB-QFIPXVFZSA-N
MW565.62 g/mol
LogP6.73
Rot. Bonds7

About 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile

4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile (PubChem CID 161442122) has the molecular formula C30H31F4N7 and a molecular weight of 565.62 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile
PubChem CID161442122
Molecular FormulaC30H31F4N7
Molecular Weight565.62 g/mol
Exact Mass565.26
IUPAC Name4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(C)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C30H31F4N7/c1-17-10-19(12-23-26(17)36-14-20(13-35)27(23)37-16-28(3,4)5)11-22(21-6-7-25(31)38-18(21)2)24-15-41(40-39-24)29(8-9-29)30(32,33)34/h6-7,10,12,14-15,22H,8-9,11,16H2,1-5H3,(H,36,37)/t22-/m0/s1
InChIKeyVZKJZJMXXHSNPB-QFIPXVFZSA-N
XLogP6.73
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

6-[1-(2-Fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinoline
CID 11301185
3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907108
3-((3-(6-Methylpyridin-2-yl)-4-(1,5-naphthyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907110
3-((4-(6-Methylpyridin-2-yl)-3-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907178
1-Methyl-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137649413
US11168082, Cpd. No. 38
CID 142474819
US11168082, Cpd. No. 37
CID 142474859
US11168082, Cpd. No. 89
CID 142474865
(S)-6-(((1-([1,1''-bi(cyclopropan)]-1-yl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 124181436
6-(((S)-(6-fluoro-2-methylpyridin-3-yl)(1-((1R,2S)-2-fluorocyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 134212296
6-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)quinoline
CID 45484965
N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine
CID 118720086

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile (CID 161442122) is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Cc1cc(C)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile?
The InChIKey is VZKJZJMXXHSNPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31F4N7/c1-17-10-19(12-23-26(17)36-14-20(13-35)27(23)37-16-28(3,4)5)11-22(21-6-7-25(31)38-18(21)2)24-15-41(40-39-24)29(8-9-29)30(32,33)34/h6-7,10,12,14-15,22H,8-9,11,16H2,1-5H3,(H,36,37)/t22-/m0/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile?
4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile has a molecular weight of 565.62 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 161442122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).