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

C27H23F3N4O2 — CID 138684658

IUPACN-[(2R,3S)-2-benzyl-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]1Cc1ccccc1
InChIInChI=1S/C27H23F3N4O2/c1-27(29,30)26(36)32-22-15-25(35)33(24(22)13-17-5-3-2-4-6-17)21-11-12-23-18(14-21)16-31-34(23)20-9-7-19(28)8-10-20/h2-12,14,16,22,24H,13,15H2,1H3,(H,32,36)/t22-,24+/m0/s1
InChIKeyAXYYALHJTOUUGX-LADGPHEKSA-N
MW492.50 g/mol
LogP4.65
Rot. Bonds6

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

N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 138684658) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID138684658
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-[(2R,3S)-2-benzyl-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]1Cc1ccccc1
InChIInChI=1S/C27H23F3N4O2/c1-27(29,30)26(36)32-22-15-25(35)33(24(22)13-17-5-3-2-4-6-17)21-11-12-23-18(14-21)16-31-34(23)20-9-7-19(28)8-10-20/h2-12,14,16,22,24H,13,15H2,1H3,(H,32,36)/t22-,24+/m0/s1
InChIKeyAXYYALHJTOUUGX-LADGPHEKSA-N
XLogP4.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 138684658) is N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(2R,3S)-2-benzyl-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]1Cc1ccccc1.
What is the InChIKey of N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is AXYYALHJTOUUGX-LADGPHEKSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-27(29,30)26(36)32-22-15-25(35)33(24(22)13-17-5-3-2-4-6-17)21-11-12-23-18(14-21)16-31-34(23)20-9-7-19(28)8-10-20/h2-12,14,16,22,24H,13,15H2,1H3,(H,32,36)/t22-,24+/m0/s1.
What are the key properties of N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 492.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-benzyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 138684658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).