(2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H26Cl2F2N4O3 — CID 118323583

IUPAC(2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(-c3ccc(Cl)nc3)cccc12
InChIInChI=1S/C34H26Cl2F2N4O3/c1-19(43)26-17-41(33-22(7-4-9-25(26)33)20-12-13-30(36)39-15-20)18-31(44)42-16-21(37)14-29(42)34(45)40-28-11-5-8-24(32(28)38)23-6-2-3-10-27(23)35/h2-13,15,17,21,29H,14,16,18H2,1H3,(H,40,45)/t21-,29+/m1/s1
InChIKeyIXZVMDLMPZDICV-PBBNMVCDSA-N
MW647.51 g/mol
LogP7.60
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323583) has the molecular formula C34H26Cl2F2N4O3 and a molecular weight of 647.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323583
Molecular FormulaC34H26Cl2F2N4O3
Molecular Weight647.51 g/mol
Exact Mass646.14
IUPAC Name(2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(-c3ccc(Cl)nc3)cccc12
InChIInChI=1S/C34H26Cl2F2N4O3/c1-19(43)26-17-41(33-22(7-4-9-25(26)33)20-12-13-30(36)39-15-20)18-31(44)42-16-21(37)14-29(42)34(45)40-28-11-5-8-24(32(28)38)23-6-2-3-10-27(23)35/h2-13,15,17,21,29H,14,16,18H2,1H3,(H,40,45)/t21-,29+/m1/s1
InChIKeyIXZVMDLMPZDICV-PBBNMVCDSA-N
XLogP7.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.51
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323583) is (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(-c3ccc(Cl)nc3)cccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IXZVMDLMPZDICV-PBBNMVCDSA-N. The full InChI is InChI=1S/C34H26Cl2F2N4O3/c1-19(43)26-17-41(33-22(7-4-9-25(26)33)20-12-13-30(36)39-15-20)18-31(44)42-16-21(37)14-29(42)34(45)40-28-11-5-8-24(32(28)38)23-6-2-3-10-27(23)35/h2-13,15,17,21,29H,14,16,18H2,1H3,(H,40,45)/t21-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 647.51 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-7-(6-chloro-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).