2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid

C22H25ClN4O5S — CID 90274113

IUPAC2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(n3nc(CC(=O)O)c4ccc(Cl)cc43)C[C@H]2C)cn1
InChIInChI=1S/C22H25ClN4O5S/c1-3-32-21-7-5-17(13-24-21)33(30,31)26-9-8-16(10-14(26)2)27-20-11-15(23)4-6-18(20)19(25-27)12-22(28)29/h4-7,11,13-14,16H,3,8-10,12H2,1-2H3,(H,28,29)/t14-,16?/m1/s1
InChIKeyPKXXJGRNCGESOS-IURRXHLWSA-N
MW492.99 g/mol
LogP3.52
Rot. Bonds7

About 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid

2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid (PubChem CID 90274113) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid
PubChem CID90274113
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(n3nc(CC(=O)O)c4ccc(Cl)cc43)C[C@H]2C)cn1
InChIInChI=1S/C22H25ClN4O5S/c1-3-32-21-7-5-17(13-24-21)33(30,31)26-9-8-16(10-14(26)2)27-20-11-15(23)4-6-18(20)19(25-27)12-22(28)29/h4-7,11,13-14,16H,3,8-10,12H2,1-2H3,(H,28,29)/t14-,16?/m1/s1
InChIKeyPKXXJGRNCGESOS-IURRXHLWSA-N
XLogP3.52
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid (CID 90274113) is 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2CCC(n3nc(CC(=O)O)c4ccc(Cl)cc43)C[C@H]2C)cn1.
What is the InChIKey of 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid?
The InChIKey is PKXXJGRNCGESOS-IURRXHLWSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-3-32-21-7-5-17(13-24-21)33(30,31)26-9-8-16(10-14(26)2)27-20-11-15(23)4-6-18(20)19(25-27)12-22(28)29/h4-7,11,13-14,16H,3,8-10,12H2,1-2H3,(H,28,29)/t14-,16?/m1/s1.
What are the key properties of 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid?
2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid has a molecular weight of 492.99 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).