1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide

C20H23ClF3N5O2 — CID 166075670

IUPAC1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide
SMILESCOCCNC(=O)C1(C)CCN(c2c(C#N)c(C(F)(F)F)nc3c(Cl)c(C)[nH]c23)CC1
InChIInChI=1S/C20H23ClF3N5O2/c1-11-13(21)14-15(27-11)16(12(10-25)17(28-14)20(22,23)24)29-7-4-19(2,5-8-29)18(30)26-6-9-31-3/h27H,4-9H2,1-3H3,(H,26,30)
InChIKeyKSVXGQOOFHFLFP-UHFFFAOYSA-N
MW457.88 g/mol
LogP3.78
Rot. Bonds5

About 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide

1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide (PubChem CID 166075670) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide
PubChem CID166075670
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide
SMILESCOCCNC(=O)C1(C)CCN(c2c(C#N)c(C(F)(F)F)nc3c(Cl)c(C)[nH]c23)CC1
InChIInChI=1S/C20H23ClF3N5O2/c1-11-13(21)14-15(27-11)16(12(10-25)17(28-14)20(22,23)24)29-7-4-19(2,5-8-29)18(30)26-6-9-31-3/h27H,4-9H2,1-3H3,(H,26,30)
InChIKeyKSVXGQOOFHFLFP-UHFFFAOYSA-N
XLogP3.78
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-3-chloro-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075612
N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide
CID 166075763
3-chloro-2-methyl-7-morpholin-4-yl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075543
3-chloro-2-methyl-7-(1-methyl-1,9-diazaspiro[4.5]decan-9-yl)-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075680
3-chloro-2-methyl-7-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075537
5-[amino(difluoro)methyl]-3-chloro-7-[3-(hydroxymethyl)azetidin-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075649
4-(6-azaspiro[2.5]octan-6-yl)-3-cyano-N-(2-methoxyethyl)-2-oxo-1H-quinoline-6-carboxamide
CID 154993590
6-(2-methoxyethoxy)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,5-naphthyridine-3-carbonitrile
CID 164708367
1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
CID 46948429
7-cyano-8-(4-methoxy-4-methylpiperidin-1-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-1,5-naphthyridine-2-carboxamide
CID 164708366
N-(2-aminoethyl)-8-(6-azaspiro[2.5]octan-6-yl)-7-cyano-6-oxo-5H-1,5-naphthyridine-2-carboxamide
CID 155019244
1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
CID 155946711

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide (CID 166075670) is 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide is COCCNC(=O)C1(C)CCN(c2c(C#N)c(C(F)(F)F)nc3c(Cl)c(C)[nH]c23)CC1.
What is the InChIKey of 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide?
The InChIKey is KSVXGQOOFHFLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-11-13(21)14-15(27-11)16(12(10-25)17(28-14)20(22,23)24)29-7-4-19(2,5-8-29)18(30)26-6-9-31-3/h27H,4-9H2,1-3H3,(H,26,30).
What are the key properties of 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide?
1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide has a molecular weight of 457.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 166075670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).