1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H25BrClF2N5O4 — CID 123976376

IUPAC1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(Br)cn3)cc12
InChIInChI=1S/C33H25BrClF2N5O4/c1-18(43)25-16-41(28-10-9-21(12-24(25)28)46-33-38-13-19(34)14-39-33)17-30(44)42-15-20(36)11-29(42)32(45)40-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)35/h2-10,12-14,16,20,29H,11,15,17H2,1H3,(H,40,45)
InChIKeyGYBNLCZAYZLZPV-UHFFFAOYSA-N
MW708.95 g/mol
LogP7.23
Rot. Bonds8

About 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123976376) has the molecular formula C33H25BrClF2N5O4 and a molecular weight of 708.95 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123976376
Molecular FormulaC33H25BrClF2N5O4
Molecular Weight708.95 g/mol
Exact Mass707.07
IUPAC Name1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(Br)cn3)cc12
InChIInChI=1S/C33H25BrClF2N5O4/c1-18(43)25-16-41(28-10-9-21(12-24(25)28)46-33-38-13-19(34)14-39-33)17-30(44)42-15-20(36)11-29(42)32(45)40-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)35/h2-10,12-14,16,20,29H,11,15,17H2,1H3,(H,40,45)
InChIKeyGYBNLCZAYZLZPV-UHFFFAOYSA-N
XLogP7.23
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-{2-[3-Acetyl-5-(pyrimidin-2-ylmethoxy)-indol-1-yl]-acetyl}-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283995
(2S,4R)-1-[2-(3-Acetyl-5-methoxy-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68284557
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71009321
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 71009734
3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl piperazine-1-carboxylate
CID 118323394
3-acctyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl pyrimidin-2-ylmethylcarbamate
CID 118323718
3-acctyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl 2-(1H-imidazol-4-yl)ethylcarbamate
CID 118323750
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324767
(2S,4R)-1-(2-(3-acetyl-5-(5-fluoropyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324786
(2S,4R)-1-(2-(3-acetyl-5-(5-methylpyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324790
(2S,4R)-1-(2-(3-acetyl-5-(5-bromopyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324795
(2S,4R)-1-(2-(3-Acetyl-6-(pyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2'-chloro-2-fluoro-[1,1'-biphenyl]-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324804

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123976376) is 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(Br)cn3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GYBNLCZAYZLZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrClF2N5O4/c1-18(43)25-16-41(28-10-9-21(12-24(25)28)46-33-38-13-19(34)14-39-33)17-30(44)42-15-20(36)11-29(42)32(45)40-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)35/h2-10,12-14,16,20,29H,11,15,17H2,1H3,(H,40,45).
What are the key properties of 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 708.95 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123976376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).