(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

C32H30ClFN6O4 — CID 118323523

IUPAC(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@@H](F)C[C@@H]2C(=O)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H30ClFN6O4/c1-19(41)24-17-38(27-9-8-20(13-23(24)27)21-10-11-35-36-15-21)18-30(42)40-16-22(34)14-29(40)31(43)37-26-6-4-12-39(32(26)44)28-7-3-2-5-25(28)33/h2-3,5,7-11,13,15,17,22,26,29H,4,6,12,14,16,18H2,1H3,(H,37,43)/t22-,26?,29+/m0/s1
InChIKeyMVUMCWSPWBWAED-PWMFPERWSA-N
MW617.08 g/mol
LogP4.21
Rot. Bonds7

About (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323523) has the molecular formula C32H30ClFN6O4 and a molecular weight of 617.08 g/mol. Its IUPAC name is (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323523
Molecular FormulaC32H30ClFN6O4
Molecular Weight617.08 g/mol
Exact Mass616.20
IUPAC Name(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@@H](F)C[C@@H]2C(=O)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H30ClFN6O4/c1-19(41)24-17-38(27-9-8-20(13-23(24)27)21-10-11-35-36-15-21)18-30(42)40-16-22(34)14-29(40)31(43)37-26-6-4-12-39(32(26)44)28-7-3-2-5-25(28)33/h2-3,5,7-11,13,15,17,22,26,29H,4,6,12,14,16,18H2,1H3,(H,37,43)/t22-,26?,29+/m0/s1
InChIKeyMVUMCWSPWBWAED-PWMFPERWSA-N
XLogP4.21
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.08
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 118323523) is (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@@H](F)C[C@@H]2C(=O)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MVUMCWSPWBWAED-PWMFPERWSA-N. The full InChI is InChI=1S/C32H30ClFN6O4/c1-19(41)24-17-38(27-9-8-20(13-23(24)27)21-10-11-35-36-15-21)18-30(42)40-16-22(34)14-29(40)31(43)37-26-6-4-12-39(32(26)44)28-7-3-2-5-25(28)33/h2-3,5,7-11,13,15,17,22,26,29H,4,6,12,14,16,18H2,1H3,(H,37,43)/t22-,26?,29+/m0/s1.
What are the key properties of (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 617.08 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).