2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid

C21H21ClFN3O2S — CID 156849733

IUPAC2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid
SMILESCc1ccc(-c2nc(Nc3ncc(F)cc3C(=O)O)sc2CCC(C)C)cc1Cl
InChIInChI=1S/C21H21ClFN3O2S/c1-11(2)4-7-17-18(13-6-5-12(3)16(22)8-13)25-21(29-17)26-19-15(20(27)28)9-14(23)10-24-19/h5-6,8-11H,4,7H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyRJVKHWZCDNINBV-UHFFFAOYSA-N
MW433.94 g/mol
LogP6.34
Rot. Bonds7

About 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid

2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid (PubChem CID 156849733) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid
PubChem CID156849733
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid
SMILESCc1ccc(-c2nc(Nc3ncc(F)cc3C(=O)O)sc2CCC(C)C)cc1Cl
InChIInChI=1S/C21H21ClFN3O2S/c1-11(2)4-7-17-18(13-6-5-12(3)16(22)8-13)25-21(29-17)26-19-15(20(27)28)9-14(23)10-24-19/h5-6,8-11H,4,7H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyRJVKHWZCDNINBV-UHFFFAOYSA-N
XLogP6.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid (CID 156849733) is 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid is Cc1ccc(-c2nc(Nc3ncc(F)cc3C(=O)O)sc2CCC(C)C)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is RJVKHWZCDNINBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S/c1-11(2)4-7-17-18(13-6-5-12(3)16(22)8-13)25-21(29-17)26-19-15(20(27)28)9-14(23)10-24-19/h5-6,8-11H,4,7H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid?
2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 433.94 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 156849733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).