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

C18H19ClF3N5O — CID 166075763

IUPACN-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(c2c(C#N)c(C(F)(F)F)nc3c(Cl)c(C)[nH]c23)CC1
InChIInChI=1S/C18H19ClF3N5O/c1-9-13(19)14-15(24-9)16(12(8-23)17(25-14)18(20,21)22)27-6-4-11(5-7-27)26(3)10(2)28/h11,24H,4-7H2,1-3H3
InChIKeyLOTSZQLZOPPYQZ-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.86
Rot. Bonds2

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

N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide (PubChem CID 166075763) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide
PubChem CID166075763
Molecular FormulaC18H19ClF3N5O
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC NameN-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(c2c(C#N)c(C(F)(F)F)nc3c(Cl)c(C)[nH]c23)CC1
InChIInChI=1S/C18H19ClF3N5O/c1-9-13(19)14-15(24-9)16(12(8-23)17(25-14)18(20,21)22)27-6-4-11(5-7-27)26(3)10(2)28/h11,24H,4-7H2,1-3H3
InChIKeyLOTSZQLZOPPYQZ-UHFFFAOYSA-N
XLogP3.86
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
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-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
CID 59402574
5-chloro-6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 30772169
N-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]acetamide
CID 133305493
5-acetyl-4-methyl-6-(methylamino)-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 169124402
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 159966062
N-[1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080411

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 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) is N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(c2c(C#N)c(C(F)(F)F)nc3c(Cl)c(C)[nH]c23)CC1.
What is the InChIKey of N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is LOTSZQLZOPPYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c1-9-13(19)14-15(24-9)16(12(8-23)17(25-14)18(20,21)22)27-6-4-11(5-7-27)26(3)10(2)28/h11,24H,4-7H2,1-3H3.
What are the key properties of N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide?
N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 413.83 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 166075763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).