1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

C22H21ClFN3O3S — CID 87692384

IUPAC1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Oc3cccc(Cl)c3F)cc(Nc3nccs3)n2)CCCCC1
InChIInChI=1S/C22H21ClFN3O3S/c23-16-5-4-6-17(19(16)24)30-15-11-14(13-22(20(28)29)7-2-1-3-8-22)26-18(12-15)27-21-25-9-10-31-21/h4-6,9-12H,1-3,7-8,13H2,(H,28,29)(H,25,26,27)
InChIKeyBCPVYBFZBWLDHH-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.44
Rot. Bonds7

About 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 87692384) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID87692384
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Oc3cccc(Cl)c3F)cc(Nc3nccs3)n2)CCCCC1
InChIInChI=1S/C22H21ClFN3O3S/c23-16-5-4-6-17(19(16)24)30-15-11-14(13-22(20(28)29)7-2-1-3-8-22)26-18(12-15)27-21-25-9-10-31-21/h4-6,9-12H,1-3,7-8,13H2,(H,28,29)(H,25,26,27)
InChIKeyBCPVYBFZBWLDHH-UHFFFAOYSA-N
XLogP6.44
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 87692384) is 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cc(Oc3cccc(Cl)c3F)cc(Nc3nccs3)n2)CCCCC1.
What is the InChIKey of 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BCPVYBFZBWLDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c23-16-5-4-6-17(19(16)24)30-15-11-14(13-22(20(28)29)7-2-1-3-8-22)26-18(12-15)27-21-25-9-10-31-21/h4-6,9-12H,1-3,7-8,13H2,(H,28,29)(H,25,26,27).
What are the key properties of 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87692384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).