(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C30H24ClF2N5O3 — CID 126618566

IUPAC(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C30H24ClF2N5O3/c1-16(39)21-13-37(24-8-3-2-5-18(21)24)14-26(40)38-12-17(32)11-25(38)30(41)36-22-7-4-6-20(28(22)33)19-9-10-23-29(27(19)31)35-15-34-23/h2-10,13,15,17,25H,11-12,14H2,1H3,(H,34,35)(H,36,41)/t17-,25+/m1/s1
InChIKeyOANUXRQPYZGNTR-NSYGIPOTSA-N
MW576.00 g/mol
LogP5.76
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618566) has the molecular formula C30H24ClF2N5O3 and a molecular weight of 576.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618566
Molecular FormulaC30H24ClF2N5O3
Molecular Weight576.00 g/mol
Exact Mass575.15
IUPAC Name(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C30H24ClF2N5O3/c1-16(39)21-13-37(24-8-3-2-5-18(21)24)14-26(40)38-12-17(32)11-25(38)30(41)36-22-7-4-6-20(28(22)33)19-9-10-23-29(27(19)31)35-15-34-23/h2-10,13,15,17,25H,11-12,14H2,1H3,(H,34,35)(H,36,41)/t17-,25+/m1/s1
InChIKeyOANUXRQPYZGNTR-NSYGIPOTSA-N
XLogP5.76
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.00
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126618566) is (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OANUXRQPYZGNTR-NSYGIPOTSA-N. The full InChI is InChI=1S/C30H24ClF2N5O3/c1-16(39)21-13-37(24-8-3-2-5-18(21)24)14-26(40)38-12-17(32)11-25(38)30(41)36-22-7-4-6-20(28(22)33)19-9-10-23-29(27(19)31)35-15-34-23/h2-10,13,15,17,25H,11-12,14H2,1H3,(H,34,35)(H,36,41)/t17-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 576.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).