4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid

C33H28F2N6O4 — CID 143720246

IUPAC4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(Nc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cn5cc(F)ccc5n4)CC3)c2)cc1
InChIInChI=1S/C33H28F2N6O4/c34-22-8-13-29-40-28(18-41(29)17-22)32(43)39-25-11-9-24(10-12-25)38-31(42)27-15-23(35)16-36-30(27)37-26-3-1-2-21(14-26)19-4-6-20(7-5-19)33(44)45/h1-8,13-18,24-25H,9-12H2,(H,36,37)(H,38,42)(H,39,43)(H,44,45)
InChIKeyZDNOREVVWKBCEV-UHFFFAOYSA-N
MW610.62 g/mol
LogP5.59
Rot. Bonds8

About 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid

4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid (PubChem CID 143720246) has the molecular formula C33H28F2N6O4 and a molecular weight of 610.62 g/mol. Its IUPAC name is 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid
PubChem CID143720246
Molecular FormulaC33H28F2N6O4
Molecular Weight610.62 g/mol
Exact Mass610.21
IUPAC Name4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(Nc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cn5cc(F)ccc5n4)CC3)c2)cc1
InChIInChI=1S/C33H28F2N6O4/c34-22-8-13-29-40-28(18-41(29)17-22)32(43)39-25-11-9-24(10-12-25)38-31(42)27-15-23(35)16-36-30(27)37-26-3-1-2-21(14-26)19-4-6-20(7-5-19)33(44)45/h1-8,13-18,24-25H,9-12H2,(H,36,37)(H,38,42)(H,39,43)(H,44,45)
InChIKeyZDNOREVVWKBCEV-UHFFFAOYSA-N
XLogP5.59
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(pyridine-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283325
US10087188, Example 30
CID 121454982
US10087188, Example 168
CID 121455523
US10087188, Example 158
CID 121455701
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
2-[(3R)-3-aminopiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;hydrochloride
CID 71460081
3-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523011
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
4-[4-[[(7-Chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]phenyl]benzoic acid
CID 90683059
2-[4-[4-[2-[(2-Methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71661627
2-[4-[4-[2-[(4-Propan-2-ylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695738
2-[4-[4-[2-[(2,5-Difluorophenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695987

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid (CID 143720246) is 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(Nc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cn5cc(F)ccc5n4)CC3)c2)cc1.
What is the InChIKey of 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid?
The InChIKey is ZDNOREVVWKBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O4/c34-22-8-13-29-40-28(18-41(29)17-22)32(43)39-25-11-9-24(10-12-25)38-31(42)27-15-23(35)16-36-30(27)37-26-3-1-2-21(14-26)19-4-6-20(7-5-19)33(44)45/h1-8,13-18,24-25H,9-12H2,(H,36,37)(H,38,42)(H,39,43)(H,44,45).
What are the key properties of 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid?
4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid has a molecular weight of 610.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-fluoro-3-[[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 143720246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).