4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid

C17H16F4N4O2 — CID 175541104

IUPAC4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESN#Cc1cc2c(NC3CCN(C(=O)O)CC3F)cccc2n1C(F)C(F)F
InChIInChI=1S/C17H16F4N4O2/c18-11-8-24(17(26)27)5-4-13(11)23-12-2-1-3-14-10(12)6-9(7-22)25(14)16(21)15(19)20/h1-3,6,11,13,15-16,23H,4-5,8H2,(H,26,27)
InChIKeyLNZZMTWAQGVSGM-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.75
Rot. Bonds4

About 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid

4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 175541104) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID175541104
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESN#Cc1cc2c(NC3CCN(C(=O)O)CC3F)cccc2n1C(F)C(F)F
InChIInChI=1S/C17H16F4N4O2/c18-11-8-24(17(26)27)5-4-13(11)23-12-2-1-3-14-10(12)6-9(7-22)25(14)16(21)15(19)20/h1-3,6,11,13,15-16,23H,4-5,8H2,(H,26,27)
InChIKeyLNZZMTWAQGVSGM-UHFFFAOYSA-N
XLogP3.75
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 175541104) is 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid is N#Cc1cc2c(NC3CCN(C(=O)O)CC3F)cccc2n1C(F)C(F)F.
What is the InChIKey of 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is LNZZMTWAQGVSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-11-8-24(17(26)27)5-4-13(11)23-12-2-1-3-14-10(12)6-9(7-22)25(14)16(21)15(19)20/h1-3,6,11,13,15-16,23H,4-5,8H2,(H,26,27).
What are the key properties of 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 384.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-1-(1,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175541104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).