[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid

C26H21FN4O5 — CID 138684989

IUPAC[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21FN4O5/c27-17-2-4-18(5-3-17)31-21-7-6-19(11-16(21)14-28-31)30-24(32)13-20(29-26(33)34)25(30)15-1-8-22-23(12-15)36-10-9-35-22/h1-8,11-12,14,20,25,29H,9-10,13H2,(H,33,34)/t20-,25+/m0/s1
InChIKeyCTEJUOZEEIHHTL-NBGIEHNGSA-N
MW488.48 g/mol
LogP4.05
Rot. Bonds4

About [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid

[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 138684989) has the molecular formula C26H21FN4O5 and a molecular weight of 488.48 g/mol. Its IUPAC name is [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid
PubChem CID138684989
Molecular FormulaC26H21FN4O5
Molecular Weight488.48 g/mol
Exact Mass488.15
IUPAC Name[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21FN4O5/c27-17-2-4-18(5-3-17)31-21-7-6-19(11-16(21)14-28-31)30-24(32)13-20(29-26(33)34)25(30)15-1-8-22-23(12-15)36-10-9-35-22/h1-8,11-12,14,20,25,29H,9-10,13H2,(H,33,34)/t20-,25+/m0/s1
InChIKeyCTEJUOZEEIHHTL-NBGIEHNGSA-N
XLogP4.05
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid (CID 138684989) is [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is CTEJUOZEEIHHTL-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H21FN4O5/c27-17-2-4-18(5-3-17)31-21-7-6-19(11-16(21)14-28-31)30-24(32)13-20(29-26(33)34)25(30)15-1-8-22-23(12-15)36-10-9-35-22/h1-8,11-12,14,20,25,29H,9-10,13H2,(H,33,34)/t20-,25+/m0/s1.
What are the key properties of [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 488.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 138684989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).