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

C22H21BrCl2FN3O3S — CID 87251863

IUPAC1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cc(Br)cc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C22H20BrClFN3O3S.ClH/c23-13-10-14(27-18(11-13)28-21-26-8-9-32-21)12-22(20(29)30)6-4-15(5-7-22)31-17-3-1-2-16(24)19(17)25;/h1-3,8-11,15H,4-7,12H2,(H,29,30)(H,26,27,28);1H
InChIKeyHFKHTRIHTHFUPY-UHFFFAOYSA-N
MW577.30 g/mol
LogP6.89
Rot. Bonds7

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

1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87251863) has the molecular formula C22H21BrCl2FN3O3S and a molecular weight of 577.30 g/mol. Its IUPAC name is 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID87251863
Molecular FormulaC22H21BrCl2FN3O3S
Molecular Weight577.30 g/mol
Exact Mass574.98
IUPAC Name1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cc(Br)cc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C22H20BrClFN3O3S.ClH/c23-13-10-14(27-18(11-13)28-21-26-8-9-32-21)12-22(20(29)30)6-4-15(5-7-22)31-17-3-1-2-16(24)19(17)25;/h1-3,8-11,15H,4-7,12H2,(H,29,30)(H,26,27,28);1H
InChIKeyHFKHTRIHTHFUPY-UHFFFAOYSA-N
XLogP6.89
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.30
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride (CID 87251863) is 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(Cc2cc(Br)cc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is HFKHTRIHTHFUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN3O3S.ClH/c23-13-10-14(27-18(11-13)28-21-26-8-9-32-21)12-22(20(29)30)6-4-15(5-7-22)31-17-3-1-2-16(24)19(17)25;/h1-3,8-11,15H,4-7,12H2,(H,29,30)(H,26,27,28);1H.
What are the key properties of 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride?
1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 577.30 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87251863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).