2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid

C28H29FN4O6S — CID 90274099

IUPAC2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@@H]2COc2ccccn2)cc1
InChIInChI=1S/C28H29FN4O6S/c1-18(2)39-22-7-9-23(10-8-22)40(36,37)32-16-20(14-21(32)17-38-27-5-3-4-12-30-27)33-26-13-19(29)6-11-24(26)25(31-33)15-28(34)35/h3-13,18,20-21H,14-17H2,1-2H3,(H,34,35)/t20-,21-/m1/s1
InChIKeyIBRHZSYQQMRUMJ-NHCUHLMSSA-N
MW568.63 g/mol
LogP4.07
Rot. Bonds10

About 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274099) has the molecular formula C28H29FN4O6S and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90274099
Molecular FormulaC28H29FN4O6S
Molecular Weight568.63 g/mol
Exact Mass568.18
IUPAC Name2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@@H]2COc2ccccn2)cc1
InChIInChI=1S/C28H29FN4O6S/c1-18(2)39-22-7-9-23(10-8-22)40(36,37)32-16-20(14-21(32)17-38-27-5-3-4-12-30-27)33-26-13-19(29)6-11-24(26)25(31-33)15-28(34)35/h3-13,18,20-21H,14-17H2,1-2H3,(H,34,35)/t20-,21-/m1/s1
InChIKeyIBRHZSYQQMRUMJ-NHCUHLMSSA-N
XLogP4.07
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90274099) is 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@@H]2COc2ccccn2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is IBRHZSYQQMRUMJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H29FN4O6S/c1-18(2)39-22-7-9-23(10-8-22)40(36,37)32-16-20(14-21(32)17-38-27-5-3-4-12-30-27)33-26-13-19(29)6-11-24(26)25(31-33)15-28(34)35/h3-13,18,20-21H,14-17H2,1-2H3,(H,34,35)/t20-,21-/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 568.63 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,5R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-(pyridin-2-yloxymethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).