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

C36H33ClF2N4O4 — CID 118323572

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)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)c2ccc(C3=CCN(C(C)=O)CC3)cc12
InChIInChI=1S/C36H33ClF2N4O4/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47)/t25-,33+/m1/s1
InChIKeyJCMJPXPJGAFUHO-HPMVVLTCSA-N
MW659.13 g/mol
LogP6.52
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323572) has the molecular formula C36H33ClF2N4O4 and a molecular weight of 659.13 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323572
Molecular FormulaC36H33ClF2N4O4
Molecular Weight659.13 g/mol
Exact Mass658.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)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)c2ccc(C3=CCN(C(C)=O)CC3)cc12
InChIInChI=1S/C36H33ClF2N4O4/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47)/t25-,33+/m1/s1
InChIKeyJCMJPXPJGAFUHO-HPMVVLTCSA-N
XLogP6.52
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.13
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323572) is (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)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-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)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)c2ccc(C3=CCN(C(C)=O)CC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JCMJPXPJGAFUHO-HPMVVLTCSA-N. The full InChI is InChI=1S/C36H33ClF2N4O4/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47)/t25-,33+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 659.13 g/mol, XLogP of 6.52, 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-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).