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

C35H34ClF2N5O4 — CID 118323377

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-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(N3CCN(C(C)=O)CC3)cc12
InChIInChI=1S/C35H34ClF2N5O4/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47)/t23-,32+/m1/s1
InChIKeyAOCGXFJEHSMMKC-HEIROHQZSA-N
MW662.14 g/mol
LogP5.55
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323377) has the molecular formula C35H34ClF2N5O4 and a molecular weight of 662.14 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-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-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323377
Molecular FormulaC35H34ClF2N5O4
Molecular Weight662.14 g/mol
Exact Mass661.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-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(N3CCN(C(C)=O)CC3)cc12
InChIInChI=1S/C35H34ClF2N5O4/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47)/t23-,32+/m1/s1
InChIKeyAOCGXFJEHSMMKC-HEIROHQZSA-N
XLogP5.55
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 55.55
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-(4-acetylpiperazin-1-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-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323377) is (2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-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-(4-acetylpiperazin-1-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-(4-acetylpiperazin-1-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(N3CCN(C(C)=O)CC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AOCGXFJEHSMMKC-HEIROHQZSA-N. The full InChI is InChI=1S/C35H34ClF2N5O4/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47)/t23-,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 662.14 g/mol, XLogP of 5.55, 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-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).