4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid

C25H21Cl2FN2O4 — CID 72721898

IUPAC4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(=O)O)ccc2Cl)cc1OCC1CCC1
InChIInChI=1S/C25H21Cl2FN2O4/c1-30(24(31)22-19(27)6-3-7-20(22)28)23-21(34-13-14-4-2-5-14)11-16(12-29-23)17-10-15(25(32)33)8-9-18(17)26/h3,6-12,14H,2,4-5,13H2,1H3,(H,32,33)
InChIKeyNBPARNBVBHHKRN-UHFFFAOYSA-N
MW503.36 g/mol
LogP6.35
Rot. Bonds7

About 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid

4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid (PubChem CID 72721898) has the molecular formula C25H21Cl2FN2O4 and a molecular weight of 503.36 g/mol. Its IUPAC name is 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
PubChem CID72721898
Molecular FormulaC25H21Cl2FN2O4
Molecular Weight503.36 g/mol
Exact Mass502.09
IUPAC Name4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(=O)O)ccc2Cl)cc1OCC1CCC1
InChIInChI=1S/C25H21Cl2FN2O4/c1-30(24(31)22-19(27)6-3-7-20(22)28)23-21(34-13-14-4-2-5-14)11-16(12-29-23)17-10-15(25(32)33)8-9-18(17)26/h3,6-12,14H,2,4-5,13H2,1H3,(H,32,33)
InChIKeyNBPARNBVBHHKRN-UHFFFAOYSA-N
XLogP6.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid (CID 72721898) is 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid is CN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(=O)O)ccc2Cl)cc1OCC1CCC1.
What is the InChIKey of 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
The InChIKey is NBPARNBVBHHKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O4/c1-30(24(31)22-19(27)6-3-7-20(22)28)23-21(34-13-14-4-2-5-14)11-16(12-29-23)17-10-15(25(32)33)8-9-18(17)26/h3,6-12,14H,2,4-5,13H2,1H3,(H,32,33).
What are the key properties of 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid has a molecular weight of 503.36 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 72721898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).