2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C20H27N3O4S — CID 90444612

IUPAC2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)C1CC1S(=O)(=O)N1C[C@@H](C)[C@@H](n2nc(CC(=O)O)c3ccccc32)C1
InChIInChI=1S/C20H27N3O4S/c1-12(2)15-8-19(15)28(26,27)22-10-13(3)18(11-22)23-17-7-5-4-6-14(17)16(21-23)9-20(24)25/h4-7,12-13,15,18-19H,8-11H2,1-3H3,(H,24,25)/t13-,15?,18+,19?/m1/s1
InChIKeyYPUWRFYVCJUXDF-XQASPSEFSA-N
MW405.52 g/mol
LogP2.53
Rot. Bonds6

About 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444612) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444612
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)C1CC1S(=O)(=O)N1C[C@@H](C)[C@@H](n2nc(CC(=O)O)c3ccccc32)C1
InChIInChI=1S/C20H27N3O4S/c1-12(2)15-8-19(15)28(26,27)22-10-13(3)18(11-22)23-17-7-5-4-6-14(17)16(21-23)9-20(24)25/h4-7,12-13,15,18-19H,8-11H2,1-3H3,(H,24,25)/t13-,15?,18+,19?/m1/s1
InChIKeyYPUWRFYVCJUXDF-XQASPSEFSA-N
XLogP2.53
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444612) is 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)C1CC1S(=O)(=O)N1C[C@@H](C)[C@@H](n2nc(CC(=O)O)c3ccccc32)C1.
What is the InChIKey of 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is YPUWRFYVCJUXDF-XQASPSEFSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-12(2)15-8-19(15)28(26,27)22-10-13(3)18(11-22)23-17-7-5-4-6-14(17)16(21-23)9-20(24)25/h4-7,12-13,15,18-19H,8-11H2,1-3H3,(H,24,25)/t13-,15?,18+,19?/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 405.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-4-methyl-1-(2-propan-2-ylcyclopropyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).