2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C25H17ClF3N3O5 — CID 67359594

IUPAC2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ncccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H17ClF3N3O5/c26-15-5-8-19-14(11-15)12-17(23(33)34)21(31-19)32-20(24(35)36)10-13-3-6-16(7-4-13)37-22-18(25(27,28)29)2-1-9-30-22/h1-9,11-12,20H,10H2,(H,31,32)(H,33,34)(H,35,36)/t20-/m0/s1
InChIKeyKPDLKYNTKVSSSO-FQEVSTJZSA-N
MW531.87 g/mol
LogP5.90
Rot. Bonds8

About 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67359594) has the molecular formula C25H17ClF3N3O5 and a molecular weight of 531.87 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID67359594
Molecular FormulaC25H17ClF3N3O5
Molecular Weight531.87 g/mol
Exact Mass531.08
IUPAC Name2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ncccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H17ClF3N3O5/c26-15-5-8-19-14(11-15)12-17(23(33)34)21(31-19)32-20(24(35)36)10-13-3-6-16(7-4-13)37-22-18(25(27,28)29)2-1-9-30-22/h1-9,11-12,20H,10H2,(H,31,32)(H,33,34)(H,35,36)/t20-/m0/s1
InChIKeyKPDLKYNTKVSSSO-FQEVSTJZSA-N
XLogP5.90
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67359594) is 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ncccc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is KPDLKYNTKVSSSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H17ClF3N3O5/c26-15-5-8-19-14(11-15)12-17(23(33)34)21(31-19)32-20(24(35)36)10-13-3-6-16(7-4-13)37-22-18(25(27,28)29)2-1-9-30-22/h1-9,11-12,20H,10H2,(H,31,32)(H,33,34)(H,35,36)/t20-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 531.87 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67359594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).