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

C20H21ClF3N5O — CID 166075612

IUPAC7-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-3-chloro-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCC(=O)N1CCC2(CCN(c3c(C#N)c(C(F)(F)F)nc4c(Cl)c(C)[nH]c34)CC2)C1
InChIInChI=1S/C20H21ClF3N5O/c1-11-14(21)15-16(26-11)17(13(9-25)18(27-15)20(22,23)24)28-6-3-19(4-7-28)5-8-29(10-19)12(2)30/h26H,3-8,10H2,1-2H3
InChIKeyKGPQBYAKHBUPDN-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.25
Rot. Bonds1

About 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

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 (PubChem CID 166075612) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-3-chloro-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID166075612
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name7-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-3-chloro-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCC(=O)N1CCC2(CCN(c3c(C#N)c(C(F)(F)F)nc4c(Cl)c(C)[nH]c34)CC2)C1
InChIInChI=1S/C20H21ClF3N5O/c1-11-14(21)15-16(26-11)17(13(9-25)18(27-15)20(22,23)24)28-6-3-19(4-7-28)5-8-29(10-19)12(2)30/h26H,3-8,10H2,1-2H3
InChIKeyKGPQBYAKHBUPDN-UHFFFAOYSA-N
XLogP4.25
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-chloro-2-methyl-7-morpholin-4-yl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075543
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
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
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
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449081
tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548527
1-acetyl-3-fluoropyrrolidine-3-carbonitrile
CID 126758837
7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
CID 82624606
6-chloro-4-morpholin-4-yl-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 135272134
4-(6-azaspiro[2.5]octan-6-yl)-6-methyl-2-oxo-1H-1,5-naphthyridine-3-carbonitrile
CID 155019490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC2(CCN(c3c(C#N)c(C(F)(F)F)nc4c(Cl)c(C)[nH]c34)CC2)C1.
What is the InChIKey of 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?
The InChIKey is KGPQBYAKHBUPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-11-14(21)15-16(26-11)17(13(9-25)18(27-15)20(22,23)24)28-6-3-19(4-7-28)5-8-29(10-19)12(2)30/h26H,3-8,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 439.87 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166075612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).