4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride

C26H27Cl2FN4O4S — CID 57391431

IUPAC4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.Cl
InChIInChI=1S/C26H26ClFN4O4S.ClH/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36);1H
InChIKeyRQBRIPDFAAZOPD-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.65
Rot. Bonds8

About 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride

4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride (PubChem CID 57391431) has the molecular formula C26H27Cl2FN4O4S and a molecular weight of 581.50 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride
PubChem CID57391431
Molecular FormulaC26H27Cl2FN4O4S
Molecular Weight581.50 g/mol
Exact Mass580.11
IUPAC Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.Cl
InChIInChI=1S/C26H26ClFN4O4S.ClH/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36);1H
InChIKeyRQBRIPDFAAZOPD-UHFFFAOYSA-N
XLogP5.65
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride (CID 57391431) is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.Cl.
What is the InChIKey of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride?
The InChIKey is RQBRIPDFAAZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S.ClH/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36);1H.
What are the key properties of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride?
4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride has a molecular weight of 581.50 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 57391431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).