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

C26H20ClF3N4O2 — CID 147594525

IUPACN-[(3S)-2-(3-chlorophenyl)-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)C1c1cccc(Cl)c1
InChIInChI=1S/C26H20ClF3N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-3-2-4-17(27)11-15)20-9-10-22-16(12-20)14-31-34(22)19-7-5-18(28)6-8-19/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24?/m0/s1
InChIKeyFYXQYIISBRNTCB-XEGCMXMBSA-N
MW512.92 g/mol
LogP5.44
Rot. Bonds5

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

N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 147594525) has the molecular formula C26H20ClF3N4O2 and a molecular weight of 512.92 g/mol. Its IUPAC name is N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID147594525
Molecular FormulaC26H20ClF3N4O2
Molecular Weight512.92 g/mol
Exact Mass512.12
IUPAC NameN-[(3S)-2-(3-chlorophenyl)-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)C1c1cccc(Cl)c1
InChIInChI=1S/C26H20ClF3N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-3-2-4-17(27)11-15)20-9-10-22-16(12-20)14-31-34(22)19-7-5-18(28)6-8-19/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24?/m0/s1
InChIKeyFYXQYIISBRNTCB-XEGCMXMBSA-N
XLogP5.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 147594525) is N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(3S)-2-(3-chlorophenyl)-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)C1c1cccc(Cl)c1.
What is the InChIKey of N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is FYXQYIISBRNTCB-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H20ClF3N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-3-2-4-17(27)11-15)20-9-10-22-16(12-20)14-31-34(22)19-7-5-18(28)6-8-19/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24?/m0/s1.
What are the key properties of N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 512.92 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 147594525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).