1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

C27H24ClFN6O3 — CID 139314113

IUPAC1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C27H24ClFN6O3/c28-19-3-1-2-16(8-19)11-31-27(38)24-10-20(29)13-35(24)25(36)15-34-14-22(26(30)37)21-9-17(4-5-23(21)34)18-6-7-32-33-12-18/h1-9,12,14,20,24H,10-11,13,15H2,(H2,30,37)(H,31,38)/t20-,24+/m1/s1
InChIKeyBOMQJVNMHXBLBZ-YKSBVNFPSA-N
MW534.98 g/mol
LogP3.11
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (PubChem CID 139314113) has the molecular formula C27H24ClFN6O3 and a molecular weight of 534.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
PubChem CID139314113
Molecular FormulaC27H24ClFN6O3
Molecular Weight534.98 g/mol
Exact Mass534.16
IUPAC Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C27H24ClFN6O3/c28-19-3-1-2-16(8-19)11-31-27(38)24-10-20(29)13-35(24)25(36)15-34-14-22(26(30)37)21-9-17(4-5-23(21)34)18-6-7-32-33-12-18/h1-9,12,14,20,24H,10-11,13,15H2,(H2,30,37)(H,31,38)/t20-,24+/m1/s1
InChIKeyBOMQJVNMHXBLBZ-YKSBVNFPSA-N
XLogP3.11
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.98
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (CID 139314113) is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The InChIKey is BOMQJVNMHXBLBZ-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H24ClFN6O3/c28-19-3-1-2-16(8-19)11-31-27(38)24-10-20(29)13-35(24)25(36)15-34-14-22(26(30)37)21-9-17(4-5-23(21)34)18-6-7-32-33-12-18/h1-9,12,14,20,24H,10-11,13,15H2,(H2,30,37)(H,31,38)/t20-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide has a molecular weight of 534.98 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is sourced from PubChem (CID 139314113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).