1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide

C32H26ClF2N7O3 — CID 130191127

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12
InChIInChI=1S/C32H26ClF2N7O3/c33-24-7-2-1-5-20(24)21-6-3-8-25(30(21)35)39-32(45)27-13-18(34)15-42(27)29(43)17-41-16-23(31(36)44)22-14-19(10-11-26(22)41)38-28-9-4-12-37-40-28/h1-12,14,16,18,27H,13,15,17H2,(H2,36,44)(H,38,40)(H,39,45)/t18-,27+/m1/s1
InChIKeyIVKIXSIMMJRWIU-CLYVBNDRSA-N
MW630.06 g/mol
LogP5.31
Rot. Bonds8

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide (PubChem CID 130191127) has the molecular formula C32H26ClF2N7O3 and a molecular weight of 630.06 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide
PubChem CID130191127
Molecular FormulaC32H26ClF2N7O3
Molecular Weight630.06 g/mol
Exact Mass629.18
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12
InChIInChI=1S/C32H26ClF2N7O3/c33-24-7-2-1-5-20(24)21-6-3-8-25(30(21)35)39-32(45)27-13-18(34)15-42(27)29(43)17-41-16-23(31(36)44)22-14-19(10-11-26(22)41)38-28-9-4-12-37-40-28/h1-12,14,16,18,27H,13,15,17H2,(H2,36,44)(H,38,40)(H,39,45)/t18-,27+/m1/s1
InChIKeyIVKIXSIMMJRWIU-CLYVBNDRSA-N
XLogP5.31
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.06
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide (CID 130191127) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide?
The InChIKey is IVKIXSIMMJRWIU-CLYVBNDRSA-N. The full InChI is InChI=1S/C32H26ClF2N7O3/c33-24-7-2-1-5-20(24)21-6-3-8-25(30(21)35)39-32(45)27-13-18(34)15-42(27)29(43)17-41-16-23(31(36)44)22-14-19(10-11-26(22)41)38-28-9-4-12-37-40-28/h1-12,14,16,18,27H,13,15,17H2,(H2,36,44)(H,38,40)(H,39,45)/t18-,27+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide has a molecular weight of 630.06 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indole-3-carboxamide is sourced from PubChem (CID 130191127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).