4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile

C19H16ClF3N6O — CID 158656508

IUPAC4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CCC(F)(F)F
InChIInChI=1S/C19H16ClF3N6O/c1-18(2,14(30)3-4-19(21,22)23)29-17-27-7-10(6-24)15(28-17)13-9-26-16-12(13)5-11(20)8-25-16/h5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyDMWHXTJCKDYNOA-UHFFFAOYSA-N
MW436.83 g/mol
LogP4.65
Rot. Bonds6

About 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile

4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 158656508) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
PubChem CID158656508
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CCC(F)(F)F
InChIInChI=1S/C19H16ClF3N6O/c1-18(2,14(30)3-4-19(21,22)23)29-17-27-7-10(6-24)15(28-17)13-9-26-16-12(13)5-11(20)8-25-16/h5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyDMWHXTJCKDYNOA-UHFFFAOYSA-N
XLogP4.65
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile
CID 159363082
2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 59414427
2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020323
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 67478632
4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 143709881
2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020428
4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile
CID 90160956
2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90160825
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422180
cyclohexanol;2-(methylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 143709743
2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020432

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile (CID 158656508) is 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile is CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CCC(F)(F)F.
What is the InChIKey of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is DMWHXTJCKDYNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c1-18(2,14(30)3-4-19(21,22)23)29-17-27-7-10(6-24)15(28-17)13-9-26-16-12(13)5-11(20)8-25-16/h5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29).
What are the key properties of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?
4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 436.83 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158656508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).