3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid

C32H27ClF4N8O4 — CID 144653827

IUPAC3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESCCCn1nc(Nc2cnccc2C(=O)O)c2cc(Cl)ccc21.O=C(O)c1ccncc1Nc1nn(CCC(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C16H15ClN4O2.C16H12F4N4O2/c1-2-7-21-14-4-3-10(17)8-12(14)15(20-21)19-13-9-18-6-5-11(13)16(22)23;17-9-1-2-13-11(7-9)14(23-24(13)6-4-16(18,19)20)22-12-8-21-5-3-10(12)15(25)26/h3-6,8-9H,2,7H2,1H3,(H,19,20)(H,22,23);1-3,5,7-8H,4,6H2,(H,22,23)(H,25,26)
InChIKeyWCUNYSUFHLBWES-UHFFFAOYSA-N
MW699.07 g/mol
LogP7.90
Rot. Bonds10

About 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid

3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid (PubChem CID 144653827) has the molecular formula C32H27ClF4N8O4 and a molecular weight of 699.07 g/mol. Its IUPAC name is 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid
PubChem CID144653827
Molecular FormulaC32H27ClF4N8O4
Molecular Weight699.07 g/mol
Exact Mass698.18
IUPAC Name3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESCCCn1nc(Nc2cnccc2C(=O)O)c2cc(Cl)ccc21.O=C(O)c1ccncc1Nc1nn(CCC(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C16H15ClN4O2.C16H12F4N4O2/c1-2-7-21-14-4-3-10(17)8-12(14)15(20-21)19-13-9-18-6-5-11(13)16(22)23;17-9-1-2-13-11(7-9)14(23-24(13)6-4-16(18,19)20)22-12-8-21-5-3-10(12)15(25)26/h3-6,8-9H,2,7H2,1H3,(H,19,20)(H,22,23);1-3,5,7-8H,4,6H2,(H,22,23)(H,25,26)
InChIKeyWCUNYSUFHLBWES-UHFFFAOYSA-N
XLogP7.90
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

methyl 3-[(5-fluoro-1-propylindazol-3-yl)amino]pyridine-4-carboxylate
CID 90216583
3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
CID 90216544
3-[[1-(2-ethyl-4-methoxybutyl)-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
CID 144653813
ethane;3-[[5-fluoro-1-(oxolan-2-ylmethyl)indazol-3-yl]amino]pyridine-4-carboxylic acid
CID 144653790
methyl 3-[(1-propylindazol-3-yl)amino]pyridine-4-carboxylate
CID 90216554
[3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]amino]-4-pyridinyl]methanediol
CID 123181212
3-[[1-(4,4-dimethylpentyl)-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 157145511
3-(4-fluoro-2-methylanilino)pyridine-4-carboxylic acid
CID 105062559
3-[(1,4-dimethylpyrazol-3-yl)amino]pyridine-4-carboxylic acid
CID 118970057
3-[2-fluoro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062709
5-chloro-3-ethyl-1-propylindazole
CID 123245201
3-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062753

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid (CID 144653827) is 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid is CCCn1nc(Nc2cnccc2C(=O)O)c2cc(Cl)ccc21.O=C(O)c1ccncc1Nc1nn(CCC(F)(F)F)c2ccc(F)cc12.
What is the InChIKey of 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is WCUNYSUFHLBWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2.C16H12F4N4O2/c1-2-7-21-14-4-3-10(17)8-12(14)15(20-21)19-13-9-18-6-5-11(13)16(22)23;17-9-1-2-13-11(7-9)14(23-24(13)6-4-16(18,19)20)22-12-8-21-5-3-10(12)15(25)26/h3-6,8-9H,2,7H2,1H3,(H,19,20)(H,22,23);1-3,5,7-8H,4,6H2,(H,22,23)(H,25,26).
What are the key properties of 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid?
3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 699.07 g/mol, XLogP of 7.90, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-propylindazol-3-yl)amino]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(3,3,3-trifluoropropyl)indazol-3-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 144653827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).