2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid

C22H18BrClFN3O3 — CID 110165893

IUPAC2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18BrClFN3O3/c23-14-4-1-3-13(9-14)20-5-2-8-28(20)22-26-11-16(21(29)30)19(27-22)12-31-15-6-7-18(25)17(24)10-15/h1,3-4,6-7,9-11,20H,2,5,8,12H2,(H,29,30)
InChIKeyWVERRSRJWSBHIY-UHFFFAOYSA-N
MW506.76 g/mol
LogP5.65
Rot. Bonds6

About 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 110165893) has the molecular formula C22H18BrClFN3O3 and a molecular weight of 506.76 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID110165893
Molecular FormulaC22H18BrClFN3O3
Molecular Weight506.76 g/mol
Exact Mass505.02
IUPAC Name2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18BrClFN3O3/c23-14-4-1-3-13(9-14)20-5-2-8-28(20)22-26-11-16(21(29)30)19(27-22)12-31-15-6-7-18(25)17(24)10-15/h1,3-4,6-7,9-11,20H,2,5,8,12H2,(H,29,30)
InChIKeyWVERRSRJWSBHIY-UHFFFAOYSA-N
XLogP5.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110165901
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 124972114
4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 124970419
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455860
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 132779513
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
CID 110165928
2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 132774116
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129457074
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 110165893) is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WVERRSRJWSBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClFN3O3/c23-14-4-1-3-13(9-14)20-5-2-8-28(20)22-26-11-16(21(29)30)19(27-22)12-31-15-6-7-18(25)17(24)10-15/h1,3-4,6-7,9-11,20H,2,5,8,12H2,(H,29,30).
What are the key properties of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 506.76 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).