6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

C17H15ClF3N5O2 — CID 171436807

IUPAC6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(Cl)cc1Nc1cn(C)c2ccn(CC(F)(F)F)c(=O)c12
InChIInChI=1S/C17H15ClF3N5O2/c1-22-15(27)9-6-23-13(18)5-10(9)24-11-7-25(2)12-3-4-26(8-17(19,20)21)16(28)14(11)12/h3-7H,8H2,1-2H3,(H,22,27)(H,23,24)/i1D3
InChIKeyDSSOQVCVZNXOHL-FIBGUPNXSA-N
MW416.81 g/mol
LogP3.05
Rot. Bonds5

About 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 171436807) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 416.81 g/mol. Its IUPAC name is 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID171436807
Molecular FormulaC17H15ClF3N5O2
Molecular Weight416.81 g/mol
Exact Mass416.11
IUPAC Name6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(Cl)cc1Nc1cn(C)c2ccn(CC(F)(F)F)c(=O)c12
InChIInChI=1S/C17H15ClF3N5O2/c1-22-15(27)9-6-23-13(18)5-10(9)24-11-7-25(2)12-3-4-26(8-17(19,20)21)16(28)14(11)12/h3-7H,8H2,1-2H3,(H,22,27)(H,23,24)/i1D3
InChIKeyDSSOQVCVZNXOHL-FIBGUPNXSA-N
XLogP3.05
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-ethyl-1-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171436853
6-(cyclopropanecarbonylamino)-4-[(5-ethyl-1-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171437618
4-[(5-ethyl-1,7-dimethyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-6-[(5-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437434
3-[[2-chloro-5-(trideuteriomethylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoic acid
CID 170556958
4-[(1,5-dimethyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 171437161
6-chloro-4-[(2,3-dimethoxybenzoyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 156880958
6-chloro-N-(trideuteriomethyl)-4-[(2,4,5-trimethyl-4H-triazolo[4,5-c]quinolin-6-yl)amino]pyridine-3-carboxamide
CID 164902866
6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437515
6-chloro-2-(2,2,2-trifluoroethyl)-2,7-naphthyridin-1-one
CID 157038129
6-chloro-4-[3-(hydrazinecarbonyl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide;ethane
CID 144625234
6-(cyclopropanecarbonylamino)-4-[[3-[(2S)-3,3-dimethylbutan-2-yl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437147
6-chloro-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyridine-3-carboxamide
CID 156880888

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 171436807) is 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(Cl)cc1Nc1cn(C)c2ccn(CC(F)(F)F)c(=O)c12.
What is the InChIKey of 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is DSSOQVCVZNXOHL-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-22-15(27)9-6-23-13(18)5-10(9)24-11-7-25(2)12-3-4-26(8-17(19,20)21)16(28)14(11)12/h3-7H,8H2,1-2H3,(H,22,27)(H,23,24)/i1D3.
What are the key properties of 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 416.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-methyl-4-oxo-5-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171436807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).