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

C29H22ClF4N3O3 — CID 118323638

IUPAC(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)cc(F)c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H22ClF4N3O3/c1-15(38)21-13-36(24-8-3-2-5-18(21)24)14-26(39)37-12-17(32)11-25(37)29(40)35-23-7-4-6-19(28(23)34)20-9-16(31)10-22(33)27(20)30/h2-10,13,17,25H,11-12,14H2,1H3,(H,35,40)/t17-,25+/m1/s1
InChIKeyXEMZMQZSGVKSFA-NSYGIPOTSA-N
MW571.96 g/mol
LogP6.16
Rot. Bonds6

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

(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323638) has the molecular formula C29H22ClF4N3O3 and a molecular weight of 571.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323638
Molecular FormulaC29H22ClF4N3O3
Molecular Weight571.96 g/mol
Exact Mass571.13
IUPAC Name(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)cc(F)c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H22ClF4N3O3/c1-15(38)21-13-36(24-8-3-2-5-18(21)24)14-26(39)37-12-17(32)11-25(37)29(40)35-23-7-4-6-19(28(23)34)20-9-16(31)10-22(33)27(20)30/h2-10,13,17,25H,11-12,14H2,1H3,(H,35,40)/t17-,25+/m1/s1
InChIKeyXEMZMQZSGVKSFA-NSYGIPOTSA-N
XLogP6.16
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323638) is (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)cc(F)c3Cl)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is XEMZMQZSGVKSFA-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H22ClF4N3O3/c1-15(38)21-13-36(24-8-3-2-5-18(21)24)14-26(39)37-12-17(32)11-25(37)29(40)35-23-7-4-6-19(28(23)34)20-9-16(31)10-22(33)27(20)30/h2-10,13,17,25H,11-12,14H2,1H3,(H,35,40)/t17-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 571.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).