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

C22H22Cl2FN3O3S — CID 87692383

IUPAC1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cc(Oc3cccc(Cl)c3F)cc(Nc3nccs3)n2)CCCCC1
InChIInChI=1S/C22H21ClFN3O3S.ClH/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);1H
InChIKeyKHPWDTBGFGJFOZ-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.87
Rot. Bonds7

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

1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87692383) has the molecular formula C22H22Cl2FN3O3S and a molecular weight of 498.41 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;hydrochloride.

Molecular Properties

Compound Name1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID87692383
Molecular FormulaC22H22Cl2FN3O3S
Molecular Weight498.41 g/mol
Exact Mass497.07
IUPAC Name1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cc(Oc3cccc(Cl)c3F)cc(Nc3nccs3)n2)CCCCC1
InChIInChI=1S/C22H21ClFN3O3S.ClH/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);1H
InChIKeyKHPWDTBGFGJFOZ-UHFFFAOYSA-N
XLogP6.87
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.87
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;hydrochloride?
The IUPAC name of 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 87692383) is 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.
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;hydrochloride?
The canonical SMILES for 1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KHPWDTBGFGJFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S.ClH/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);1H.
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;hydrochloride?
1-[[4-(3-chloro-2-fluorophenoxy)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 498.41 g/mol, XLogP of 6.87, 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;hydrochloride is sourced from PubChem (CID 87692383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).