(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H28ClF2N5O3 — CID 126623085

IUPAC(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C34H28ClF2N5O3/c1-19-38-15-23(16-39-19)21-10-11-25-22(17-41(20(2)43)30(25)12-21)13-32(44)42-18-24(36)14-31(42)34(45)40-29-9-5-7-27(33(29)37)26-6-3-4-8-28(26)35/h3-12,15-17,24,31H,13-14,18H2,1-2H3,(H,40,45)/t24-,31+/m1/s1
InChIKeyUVOFUJVKIBWNER-XJFCNFDWSA-N
MW628.08 g/mol
LogP6.65
Rot. Bonds6

About (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623085) has the molecular formula C34H28ClF2N5O3 and a molecular weight of 628.08 g/mol. Its IUPAC name is (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623085
Molecular FormulaC34H28ClF2N5O3
Molecular Weight628.08 g/mol
Exact Mass627.18
IUPAC Name(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C34H28ClF2N5O3/c1-19-38-15-23(16-39-19)21-10-11-25-22(17-41(20(2)43)30(25)12-21)13-32(44)42-18-24(36)14-31(42)34(45)40-29-9-5-7-27(33(29)37)26-6-3-4-8-28(26)35/h3-12,15-17,24,31H,13-14,18H2,1-2H3,(H,40,45)/t24-,31+/m1/s1
InChIKeyUVOFUJVKIBWNER-XJFCNFDWSA-N
XLogP6.65
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-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 (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623085) is (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21.
What is the InChIKey of (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UVOFUJVKIBWNER-XJFCNFDWSA-N. The full InChI is InChI=1S/C34H28ClF2N5O3/c1-19-38-15-23(16-39-19)21-10-11-25-22(17-41(20(2)43)30(25)12-21)13-32(44)42-18-24(36)14-31(42)34(45)40-29-9-5-7-27(33(29)37)26-6-3-4-8-28(26)35/h3-12,15-17,24,31H,13-14,18H2,1-2H3,(H,40,45)/t24-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 628.08 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).