2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

C22H25FN4O5S — CID 90273964

IUPAC2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-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(F)cc43)C2)nc1
InChIInChI=1S/C22H25FN4O5S/c1-13(2)32-16-5-7-21(24-10-16)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
InChIKeyJPRBOIYDVFGVPX-VLIAUNLRSA-N
MW476.53 g/mol
LogP2.87
Rot. Bonds7

About 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90273964) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90273964
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Name2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-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(F)cc43)C2)nc1
InChIInChI=1S/C22H25FN4O5S/c1-13(2)32-16-5-7-21(24-10-16)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
InChIKeyJPRBOIYDVFGVPX-VLIAUNLRSA-N
XLogP2.87
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90273964) is 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-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(F)cc43)C2)nc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is JPRBOIYDVFGVPX-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-13(2)32-16-5-7-21(24-10-16)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-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 476.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90273964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).