3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid

C19H16Cl2F2N2O2 — CID 145206684

IUPAC3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)(F)F)cc2c1cc(Cc1c(Cl)cnc(C(=O)O)c1Cl)n2C
InChIInChI=1S/C19H16Cl2F2N2O2/c1-9-4-10(19(2,22)23)5-15-12(9)6-11(25(15)3)7-13-14(20)8-24-17(16(13)21)18(26)27/h4-6,8H,7H2,1-3H3,(H,26,27)
InChIKeyFCTHTFVEXFICTJ-UHFFFAOYSA-N
MW413.25 g/mol
LogP5.59
Rot. Bonds4

About 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid

3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 145206684) has the molecular formula C19H16Cl2F2N2O2 and a molecular weight of 413.25 g/mol. Its IUPAC name is 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
PubChem CID145206684
Molecular FormulaC19H16Cl2F2N2O2
Molecular Weight413.25 g/mol
Exact Mass412.06
IUPAC Name3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)(F)F)cc2c1cc(Cc1c(Cl)cnc(C(=O)O)c1Cl)n2C
InChIInChI=1S/C19H16Cl2F2N2O2/c1-9-4-10(19(2,22)23)5-15-12(9)6-11(25(15)3)7-13-14(20)8-24-17(16(13)21)18(26)27/h4-6,8H,7H2,1-3H3,(H,26,27)
InChIKeyFCTHTFVEXFICTJ-UHFFFAOYSA-N
XLogP5.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.25
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid (CID 145206684) is 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid is Cc1cc(C(C)(F)F)cc2c1cc(Cc1c(Cl)cnc(C(=O)O)c1Cl)n2C.
What is the InChIKey of 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is FCTHTFVEXFICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N2O2/c1-9-4-10(19(2,22)23)5-15-12(9)6-11(25(15)3)7-13-14(20)8-24-17(16(13)21)18(26)27/h4-6,8H,7H2,1-3H3,(H,26,27).
What are the key properties of 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid?
3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 413.25 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145206684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).