4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid

C19H12ClF4N3O2 — CID 70669471

IUPAC4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid
SMILESNc1ccc(-c2cc(F)c(C(=O)O)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C19H12ClF4N3O2/c20-17-9(10(21)1-2-11(17)22)7-26-18-14(25)3-4-15(27-18)8-5-12(23)16(19(28)29)13(24)6-8/h1-6H,7,25H2,(H,26,27)(H,28,29)
InChIKeyJARHZZIULNKARO-UHFFFAOYSA-N
MW425.77 g/mol
LogP4.85
Rot. Bonds5

About 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid

4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid (PubChem CID 70669471) has the molecular formula C19H12ClF4N3O2 and a molecular weight of 425.77 g/mol. Its IUPAC name is 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid
PubChem CID70669471
Molecular FormulaC19H12ClF4N3O2
Molecular Weight425.77 g/mol
Exact Mass425.06
IUPAC Name4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid
SMILESNc1ccc(-c2cc(F)c(C(=O)O)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C19H12ClF4N3O2/c20-17-9(10(21)1-2-11(17)22)7-26-18-14(25)3-4-15(27-18)8-5-12(23)16(19(28)29)13(24)6-8/h1-6H,7,25H2,(H,26,27)(H,28,29)
InChIKeyJARHZZIULNKARO-UHFFFAOYSA-N
XLogP4.85
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.77
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-amino-6-[[(1R)-1-phenylethyl]amino]-2-pyridinyl]benzoic acid
CID 72190758
4-[6-[2-Fluoro-5-(propan-2-ylamino)anilino]pyrazin-2-yl]benzoic acid
CID 177379119
4-[3-Amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid
CID 126472671
4-[3-Amino-6-(3-fluorophenyl)pyrazin-2-yl]benzoic acid
CID 126472797
4-[3-Amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid
CID 126473738
4-[1-(2-Chloro-3,6-difluorobenzyl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
CID 24852237
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid
CID 24865622
3-{6-[2-(2-Chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl]-benzoic acid
CID 57636021
4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide
CID 58514723
[4-[5-Amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate
CID 58514939
Methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 58683973
6-(2,6-Difluoroanilino)-2-(2-fluoro-4-methylphenyl)pyridine-3-carboxylic acid
CID 59488739

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid (CID 70669471) is 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid is Nc1ccc(-c2cc(F)c(C(=O)O)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid?
The InChIKey is JARHZZIULNKARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3O2/c20-17-9(10(21)1-2-11(17)22)7-26-18-14(25)3-4-15(27-18)8-5-12(23)16(19(28)29)13(24)6-8/h1-6H,7,25H2,(H,26,27)(H,28,29).
What are the key properties of 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid?
4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid has a molecular weight of 425.77 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 70669471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).