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

C35H29ClF2N6O4 — CID 118323661

IUPAC(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C35H29ClF2N6O4/c1-19(45)27-17-43(30-11-10-21(12-26(27)30)22-14-39-35(40-15-22)41-20(2)46)18-32(47)44-16-23(37)13-31(44)34(48)42-29-9-5-7-25(33(29)38)24-6-3-4-8-28(24)36/h3-12,14-15,17,23,31H,13,16,18H2,1-2H3,(H,42,48)(H,39,40,41,46)/t23-,31+/m1/s1
InChIKeyZUEHMKHQIJZEEW-IPBJYNAHSA-N
MW671.10 g/mol
LogP6.30
Rot. Bonds8

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

(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323661) has the molecular formula C35H29ClF2N6O4 and a molecular weight of 671.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323661
Molecular FormulaC35H29ClF2N6O4
Molecular Weight671.10 g/mol
Exact Mass670.19
IUPAC Name(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C35H29ClF2N6O4/c1-19(45)27-17-43(30-11-10-21(12-26(27)30)22-14-39-35(40-15-22)41-20(2)46)18-32(47)44-16-23(37)13-31(44)34(48)42-29-9-5-7-25(33(29)38)24-6-3-4-8-28(24)36/h3-12,14-15,17,23,31H,13,16,18H2,1-2H3,(H,42,48)(H,39,40,41,46)/t23-,31+/m1/s1
InChIKeyZUEHMKHQIJZEEW-IPBJYNAHSA-N
XLogP6.30
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.10
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323661) is (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.
What is the InChIKey of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZUEHMKHQIJZEEW-IPBJYNAHSA-N. The full InChI is InChI=1S/C35H29ClF2N6O4/c1-19(45)27-17-43(30-11-10-21(12-26(27)30)22-14-39-35(40-15-22)41-20(2)46)18-32(47)44-16-23(37)13-31(44)34(48)42-29-9-5-7-25(33(29)38)24-6-3-4-8-28(24)36/h3-12,14-15,17,23,31H,13,16,18H2,1-2H3,(H,42,48)(H,39,40,41,46)/t23-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 671.10 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-(2-acetamidopyrimidin-5-yl)-3-acetylindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).