(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C23H18ClF5N4O5 — CID 175713564

IUPAC(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)C[C@H](C(=O)O)CC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C23H18ClF5N4O5/c1-10(23(27,28)29)38-17-8-16(33-22(37)32-9-11(21(35)36)5-6-18(32)31-33)15(26)7-12(17)20(34)30-19-13(24)3-2-4-14(19)25/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,30,34)(H,35,36)/t10-,11+/m0/s1
InChIKeyWUPOGIZJUSJXAV-WDEREUQCSA-N
MW560.86 g/mol
LogP4.19
Rot. Bonds6

About (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 175713564) has the molecular formula C23H18ClF5N4O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID175713564
Molecular FormulaC23H18ClF5N4O5
Molecular Weight560.86 g/mol
Exact Mass560.09
IUPAC Name(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)C[C@H](C(=O)O)CC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C23H18ClF5N4O5/c1-10(23(27,28)29)38-17-8-16(33-22(37)32-9-11(21(35)36)5-6-18(32)31-33)15(26)7-12(17)20(34)30-19-13(24)3-2-4-14(19)25/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,30,34)(H,35,36)/t10-,11+/m0/s1
InChIKeyWUPOGIZJUSJXAV-WDEREUQCSA-N
XLogP4.19
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.86
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 175713564) is (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is C[C@H](Oc1cc(-n2nc3n(c2=O)C[C@H](C(=O)O)CC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F.
What is the InChIKey of (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is WUPOGIZJUSJXAV-WDEREUQCSA-N. The full InChI is InChI=1S/C23H18ClF5N4O5/c1-10(23(27,28)29)38-17-8-16(33-22(37)32-9-11(21(35)36)5-6-18(32)31-33)15(26)7-12(17)20(34)30-19-13(24)3-2-4-14(19)25/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,30,34)(H,35,36)/t10-,11+/m0/s1.
What are the key properties of (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 560.86 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 175713564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).