2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

C22H25ClN4O5S — CID 90444560

IUPAC2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C2)cn1
InChIInChI=1S/C22H25ClN4O5S/c1-13(2)32-21-7-5-16(10-24-21)33(30,31)26-11-14(3)20(12-26)27-19-8-15(23)4-6-17(19)18(25-27)9-22(28)29/h4-8,10,13-14,20H,9,11-12H2,1-3H3,(H,28,29)/t14-,20+/m1/s1
InChIKeySJXODHDHAOWHII-VLIAUNLRSA-N
MW492.99 g/mol
LogP3.38
Rot. Bonds7

About 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444560) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444560
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C2)cn1
InChIInChI=1S/C22H25ClN4O5S/c1-13(2)32-21-7-5-16(10-24-21)33(30,31)26-11-14(3)20(12-26)27-19-8-15(23)4-6-17(19)18(25-27)9-22(28)29/h4-8,10,13-14,20H,9,11-12H2,1-3H3,(H,28,29)/t14-,20+/m1/s1
InChIKeySJXODHDHAOWHII-VLIAUNLRSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
CID 90444576
2-[6-chloro-1-[(2R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-2-methylpiperidin-4-yl]indazol-3-yl]acetic acid
CID 90274113
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
CID 130305657
2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444510
2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444504
2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
CID 90274144
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444608
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444694
2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444565
2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305672
2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305773

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444560) is 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C2)cn1.
What is the InChIKey of 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is SJXODHDHAOWHII-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-13(2)32-21-7-5-16(10-24-21)33(30,31)26-11-14(3)20(12-26)27-19-8-15(23)4-6-17(19)18(25-27)9-22(28)29/h4-8,10,13-14,20H,9,11-12H2,1-3H3,(H,28,29)/t14-,20+/m1/s1.
What are the key properties of 2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 492.99 g/mol, XLogP of 3.38, 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-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).