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

C24H16Cl2FN3O5 — CID 67359054

IUPAC2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O
InChIInChI=1S/C24H16Cl2FN3O5/c25-14-3-6-19-13(8-14)9-17(23(31)32)21(29-19)30-20(24(33)34)7-12-1-4-16(5-2-12)35-22-18(27)10-15(26)11-28-22/h1-6,8-11,20H,7H2,(H,29,30)(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyQIDBTLWTWOUOQW-FQEVSTJZSA-N
MW516.31 g/mol
LogP5.67
Rot. Bonds8

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

2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67359054) has the molecular formula C24H16Cl2FN3O5 and a molecular weight of 516.31 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID67359054
Molecular FormulaC24H16Cl2FN3O5
Molecular Weight516.31 g/mol
Exact Mass515.05
IUPAC Name2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O
InChIInChI=1S/C24H16Cl2FN3O5/c25-14-3-6-19-13(8-14)9-17(23(31)32)21(29-19)30-20(24(33)34)7-12-1-4-16(5-2-12)35-22-18(27)10-15(26)11-28-22/h1-6,8-11,20H,7H2,(H,29,30)(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyQIDBTLWTWOUOQW-FQEVSTJZSA-N
XLogP5.67
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67359054) is 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is QIDBTLWTWOUOQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O5/c25-14-3-6-19-13(8-14)9-17(23(31)32)21(29-19)30-20(24(33)34)7-12-1-4-16(5-2-12)35-22-18(27)10-15(26)11-28-22/h1-6,8-11,20H,7H2,(H,29,30)(H,31,32)(H,33,34)/t20-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1S)-1-carboxy-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 516.31 g/mol, XLogP of 5.67, 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-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67359054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).