2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid

C23H26N4O5S — CID 90444721

IUPAC2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(n3nc(CC(=O)O)c4ccc(C)cc43)[C@@H]3C[C@@H]32)cn1
InChIInChI=1S/C23H26N4O5S/c1-3-32-22-7-5-15(13-24-22)33(30,31)26-9-8-19(17-11-20(17)26)27-21-10-14(2)4-6-16(21)18(25-27)12-23(28)29/h4-7,10,13,17,19-20H,3,8-9,11-12H2,1-2H3,(H,28,29)/t17-,19?,20-/m0/s1
InChIKeyYXGLOWDNPGPAGW-SPFPWHRZSA-N
MW470.55 g/mol
LogP2.79
Rot. Bonds7

About 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid

2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid (PubChem CID 90444721) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid
PubChem CID90444721
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(n3nc(CC(=O)O)c4ccc(C)cc43)[C@@H]3C[C@@H]32)cn1
InChIInChI=1S/C23H26N4O5S/c1-3-32-22-7-5-15(13-24-22)33(30,31)26-9-8-19(17-11-20(17)26)27-21-10-14(2)4-6-16(21)18(25-27)12-23(28)29/h4-7,10,13,17,19-20H,3,8-9,11-12H2,1-2H3,(H,28,29)/t17-,19?,20-/m0/s1
InChIKeyYXGLOWDNPGPAGW-SPFPWHRZSA-N
XLogP2.79
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid (CID 90444721) is 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2CCC(n3nc(CC(=O)O)c4ccc(C)cc43)[C@@H]3C[C@@H]32)cn1.
What is the InChIKey of 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid?
The InChIKey is YXGLOWDNPGPAGW-SPFPWHRZSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-3-32-22-7-5-15(13-24-22)33(30,31)26-9-8-19(17-11-20(17)26)27-21-10-14(2)4-6-16(21)18(25-27)12-23(28)29/h4-7,10,13,17,19-20H,3,8-9,11-12H2,1-2H3,(H,28,29)/t17-,19?,20-/m0/s1.
What are the key properties of 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid?
2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid has a molecular weight of 470.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S,6S)-2-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-azabicyclo[4.1.0]heptan-5-yl]-6-methylindazol-3-yl]acetic acid is sourced from PubChem (CID 90444721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).