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

C19H21ClF3N5 — CID 166075680

IUPAC3-chloro-2-methyl-7-(1-methyl-1,9-diazaspiro[4.5]decan-9-yl)-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1[nH]c2c(N3CCCC4(CCCN4C)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIInChI=1S/C19H21ClF3N5/c1-11-13(20)14-15(25-11)16(12(9-24)17(26-14)19(21,22)23)28-8-4-6-18(10-28)5-3-7-27(18)2/h25H,3-8,10H2,1-2H3
InChIKeySCNDZXWORQQSDC-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.48
Rot. Bonds1

About 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

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 (PubChem CID 166075680) has the molecular formula C19H21ClF3N5 and a molecular weight of 411.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-2-methyl-7-(1-methyl-1,9-diazaspiro[4.5]decan-9-yl)-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID166075680
Molecular FormulaC19H21ClF3N5
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name3-chloro-2-methyl-7-(1-methyl-1,9-diazaspiro[4.5]decan-9-yl)-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1[nH]c2c(N3CCCC4(CCCN4C)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIInChI=1S/C19H21ClF3N5/c1-11-13(20)14-15(25-11)16(12(9-24)17(26-14)19(21,22)23)28-8-4-6-18(10-28)5-3-7-27(18)2/h25H,3-8,10H2,1-2H3
InChIKeySCNDZXWORQQSDC-UHFFFAOYSA-N
XLogP4.48
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
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
3-chloro-2-methyl-7-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075537
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-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine
CID 166075582
3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 166075690
5-chloro-4,6-dimethyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 171691304
5-chloro-6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 30772169
6-chloro-4-morpholin-4-yl-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 135272134
2-amino-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
CID 135451994
6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 135272132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2c(N3CCCC4(CCCN4C)C3)c(C#N)c(C(F)(F)F)nc2c1Cl.
What is the InChIKey of 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?
The InChIKey is SCNDZXWORQQSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5/c1-11-13(20)14-15(25-11)16(12(9-24)17(26-14)19(21,22)23)28-8-4-6-18(10-28)5-3-7-27(18)2/h25H,3-8,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 411.86 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166075680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).