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

C29H28F4IN7 — CID 158227514

IUPAC4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(I)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C29H28F4IN7/c1-16-19(5-6-24(30)38-16)20(23-14-41(40-39-23)28(7-8-28)29(31,32)33)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(34)11-17/h5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37)/t20-/m0/s1
InChIKeyQOOWMJQHVUYVTH-FQEVSTJZSA-N
MW677.49 g/mol
LogP7.03
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-iodoquinoline-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-iodoquinoline-3-carbonitrile (PubChem CID 158227514) has the molecular formula C29H28F4IN7 and a molecular weight of 677.49 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-iodoquinoline-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-iodoquinoline-3-carbonitrile
PubChem CID158227514
Molecular FormulaC29H28F4IN7
Molecular Weight677.49 g/mol
Exact Mass677.14
IUPAC Name4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(I)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C29H28F4IN7/c1-16-19(5-6-24(30)38-16)20(23-14-41(40-39-23)28(7-8-28)29(31,32)33)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(34)11-17/h5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37)/t20-/m0/s1
InChIKeyQOOWMJQHVUYVTH-FQEVSTJZSA-N
XLogP7.03
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.49
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodoquinoline-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
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
8-(2-Methyl-4-pyridinyl)-1-propan-2-yltriazolo[4,5-c]quinoline
CID 137633859
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137637724
1-[(1R)-1-(4-fluorophenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137641621
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-pyridin-4-yltriazolo[4,5-c]quinoline
CID 137645266
1-[(4-Fluorophenyl)methyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137655950
1-Ethyl-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137658280

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-iodoquinoline-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-iodoquinoline-3-carbonitrile (CID 158227514) is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-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-iodoquinoline-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-iodoquinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Cc1cc(I)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-iodoquinoline-3-carbonitrile?
The InChIKey is QOOWMJQHVUYVTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F4IN7/c1-16-19(5-6-24(30)38-16)20(23-14-41(40-39-23)28(7-8-28)29(31,32)33)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(34)11-17/h5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37)/t20-/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-iodoquinoline-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-iodoquinoline-3-carbonitrile has a molecular weight of 677.49 g/mol, XLogP of 7.03, 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-iodoquinoline-3-carbonitrile is sourced from PubChem (CID 158227514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).