(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C31H25ClF2N6O3 — CID 126622689

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(/C=C/c3nc4c(Cl)cccc4[nH]3)c2F)c2ccccc12
InChIInChI=1S/C31H25ClF2N6O3/c1-17(41)29-20-7-2-3-11-24(20)40(38-29)16-27(42)39-15-19(33)14-25(39)31(43)36-22-9-4-6-18(28(22)34)12-13-26-35-23-10-5-8-21(32)30(23)37-26/h2-13,19,25H,14-16H2,1H3,(H,35,37)(H,36,43)/b13-12+/t19-,25+/m1/s1
InChIKeyUGBBRCROMPYVLD-LJNLZICSSA-N
MW603.03 g/mol
LogP5.66
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622689) has the molecular formula C31H25ClF2N6O3 and a molecular weight of 603.03 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622689
Molecular FormulaC31H25ClF2N6O3
Molecular Weight603.03 g/mol
Exact Mass602.16
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(/C=C/c3nc4c(Cl)cccc4[nH]3)c2F)c2ccccc12
InChIInChI=1S/C31H25ClF2N6O3/c1-17(41)29-20-7-2-3-11-24(20)40(38-29)16-27(42)39-15-19(33)14-25(39)31(43)36-22-9-4-6-18(28(22)34)12-13-26-35-23-10-5-8-21(32)30(23)37-26/h2-13,19,25H,14-16H2,1H3,(H,35,37)(H,36,43)/b13-12+/t19-,25+/m1/s1
InChIKeyUGBBRCROMPYVLD-LJNLZICSSA-N
XLogP5.66
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.03
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622689) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(/C=C/c3nc4c(Cl)cccc4[nH]3)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UGBBRCROMPYVLD-LJNLZICSSA-N. The full InChI is InChI=1S/C31H25ClF2N6O3/c1-17(41)29-20-7-2-3-11-24(20)40(38-29)16-27(42)39-15-19(33)14-25(39)31(43)36-22-9-4-6-18(28(22)34)12-13-26-35-23-10-5-8-21(32)30(23)37-26/h2-13,19,25H,14-16H2,1H3,(H,35,37)(H,36,43)/b13-12+/t19-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 603.03 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[(E)-2-(4-chloro-1H-benzimidazol-2-yl)ethenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).