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

C29H26ClF2N5O4 — CID 118323573

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C29H26ClF2N5O4/c1-16(38)22-14-36(24-7-6-17(8-21(22)24)19-11-34-29(41-2)35-12-19)15-26(39)37-13-20(31)9-25(37)28(40)33-10-18-4-3-5-23(30)27(18)32/h3-8,11-12,14,20,25H,9-10,13,15H2,1-2H3,(H,33,40)/t20-,25+/m1/s1
InChIKeyAMLVMZDJOUXHNX-NLFFAJNJSA-N
MW582.01 g/mol
LogP4.36
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323573) has the molecular formula C29H26ClF2N5O4 and a molecular weight of 582.01 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323573
Molecular FormulaC29H26ClF2N5O4
Molecular Weight582.01 g/mol
Exact Mass581.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C29H26ClF2N5O4/c1-16(38)22-14-36(24-7-6-17(8-21(22)24)19-11-34-29(41-2)35-12-19)15-26(39)37-13-20(31)9-25(37)28(40)33-10-18-4-3-5-23(30)27(18)32/h3-8,11-12,14,20,25H,9-10,13,15H2,1-2H3,(H,33,40)/t20-,25+/m1/s1
InChIKeyAMLVMZDJOUXHNX-NLFFAJNJSA-N
XLogP4.36
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.01
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323573) is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AMLVMZDJOUXHNX-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H26ClF2N5O4/c1-16(38)22-14-36(24-7-6-17(8-21(22)24)19-11-34-29(41-2)35-12-19)15-26(39)37-13-20(31)9-25(37)28(40)33-10-18-4-3-5-23(30)27(18)32/h3-8,11-12,14,20,25H,9-10,13,15H2,1-2H3,(H,33,40)/t20-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 582.01 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).