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

C28H23F3N4O4 — CID 138684668

IUPACN-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H23F3N4O4/c1-28(30,31)27(37)33-21-14-25(36)34(26(21)16-2-9-23-24(13-16)39-11-10-38-23)20-7-8-22-17(12-20)15-32-35(22)19-5-3-18(29)4-6-19/h2-9,12-13,15,21,26H,10-11,14H2,1H3,(H,33,37)/t21-,26+/m1/s1
InChIKeyOIKGLHHHPLOAKA-RLWLMLJZSA-N
MW536.51 g/mol
LogP4.55
Rot. Bonds5

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

N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 138684668) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID138684668
Molecular FormulaC28H23F3N4O4
Molecular Weight536.51 g/mol
Exact Mass536.17
IUPAC NameN-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H23F3N4O4/c1-28(30,31)27(37)33-21-14-25(36)34(26(21)16-2-9-23-24(13-16)39-11-10-38-23)20-7-8-22-17(12-20)15-32-35(22)19-5-3-18(29)4-6-19/h2-9,12-13,15,21,26H,10-11,14H2,1H3,(H,33,37)/t21-,26+/m1/s1
InChIKeyOIKGLHHHPLOAKA-RLWLMLJZSA-N
XLogP4.55
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 138684668) is N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is OIKGLHHHPLOAKA-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c1-28(30,31)27(37)33-21-14-25(36)34(26(21)16-2-9-23-24(13-16)39-11-10-38-23)20-7-8-22-17(12-20)15-32-35(22)19-5-3-18(29)4-6-19/h2-9,12-13,15,21,26H,10-11,14H2,1H3,(H,33,37)/t21-,26+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 536.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 138684668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).