(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide

C34H28Cl2FN5O3 — CID 139314121

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2Cl)c2ccc(-c3cnc(C)cn3)cc12
InChIInChI=1S/C34H28Cl2FN5O3/c1-19-14-39-29(15-38-19)21-10-11-30-25(12-21)26(20(2)43)17-41(30)18-32(44)42-16-22(37)13-31(42)34(45)40-28-9-5-7-24(33(28)36)23-6-3-4-8-27(23)35/h3-12,14-15,17,22,31H,13,16,18H2,1-2H3,(H,40,45)/t22-,31+/m1/s1
InChIKeyFTAIKCRSJDQGCO-UVDDSOTQSA-N
MW644.53 g/mol
LogP7.16
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 139314121) has the molecular formula C34H28Cl2FN5O3 and a molecular weight of 644.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID139314121
Molecular FormulaC34H28Cl2FN5O3
Molecular Weight644.53 g/mol
Exact Mass643.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2Cl)c2ccc(-c3cnc(C)cn3)cc12
InChIInChI=1S/C34H28Cl2FN5O3/c1-19-14-39-29(15-38-19)21-10-11-30-25(12-21)26(20(2)43)17-41(30)18-32(44)42-16-22(37)13-31(42)34(45)40-28-9-5-7-24(33(28)36)23-6-3-4-8-27(23)35/h3-12,14-15,17,22,31H,13,16,18H2,1-2H3,(H,40,45)/t22-,31+/m1/s1
InChIKeyFTAIKCRSJDQGCO-UVDDSOTQSA-N
XLogP7.16
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide (CID 139314121) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2Cl)c2ccc(-c3cnc(C)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FTAIKCRSJDQGCO-UVDDSOTQSA-N. The full InChI is InChI=1S/C34H28Cl2FN5O3/c1-19-14-39-29(15-38-19)21-10-11-30-25(12-21)26(20(2)43)17-41(30)18-32(44)42-16-22(37)13-31(42)34(45)40-28-9-5-7-24(33(28)36)23-6-3-4-8-27(23)35/h3-12,14-15,17,22,31H,13,16,18H2,1-2H3,(H,40,45)/t22-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 644.53 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[2-chloro-3-(2-chlorophenyl)phenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 139314121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).