2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C25H17ClF3N3O5 — CID 67359601

IUPAC2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
InChIInChI=1S/C25H17ClF3N3O5/c26-16-4-7-19-14(10-16)11-18(23(33)34)22(31-19)32-20(24(35)36)9-13-1-5-17(6-2-13)37-21-8-3-15(12-30-21)25(27,28)29/h1-8,10-12,20H,9H2,(H,31,32)(H,33,34)(H,35,36)/t20-/m0/s1
InChIKeyNDVDENRRVNGCDK-FQEVSTJZSA-N
MW531.87 g/mol
LogP5.90
Rot. Bonds8

About 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67359601) has the molecular formula C25H17ClF3N3O5 and a molecular weight of 531.87 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID67359601
Molecular FormulaC25H17ClF3N3O5
Molecular Weight531.87 g/mol
Exact Mass531.08
IUPAC Name2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
InChIInChI=1S/C25H17ClF3N3O5/c26-16-4-7-19-14(10-16)11-18(23(33)34)22(31-19)32-20(24(35)36)9-13-1-5-17(6-2-13)37-21-8-3-15(12-30-21)25(27,28)29/h1-8,10-12,20H,9H2,(H,31,32)(H,33,34)(H,35,36)/t20-/m0/s1
InChIKeyNDVDENRRVNGCDK-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-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid with MolForge

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Related Compounds

US11866436, Example 15
CID 164915034
US11866436, Example 88
CID 164915076
US11866436, Example 54
CID 164915217
US11866436, Example 149
CID 164914980
US11866436, Example 86
CID 164915155
US11866436, Example 34
CID 164915149
US11866436, Example 25
CID 164915274
US20260070901, Example 161
CID 171065989
US20260070901, Example 162
CID 171066308
2-[1-Carboxy-2-(3-fluoro-4-hydroxy-phenyl)-ethylamino]-6-chloro-quinoline-3-carboxylic acid
CID 45255159
2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359054
2-{(S)-1-Carboxy-2-[4-(3-trifluoromethyl-pyridin-2-yloxy)-phenyl]-ethylamino}-6-chloro-quinoline-3-carboxylic acid
CID 67359594

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67359601) is 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is NDVDENRRVNGCDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H17ClF3N3O5/c26-16-4-7-19-14(10-16)11-18(23(33)34)22(31-19)32-20(24(35)36)9-13-1-5-17(6-2-13)37-21-8-3-15(12-30-21)25(27,28)29/h1-8,10-12,20H,9H2,(H,31,32)(H,33,34)(H,35,36)/t20-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1S)-1-carboxy-2-[4-[[5-(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-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67359601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).