7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid

C21H14ClF2N3O3 — CID 89437052

IUPAC7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncnc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C21H14ClF2N3O3/c22-14-2-4-18(30-10-12-1-3-15(23)8-17(12)24)13(7-14)9-27-6-5-16-19(21(28)29)25-11-26-20(16)27/h1-8,11H,9-10H2,(H,28,29)
InChIKeyJFSJAQOBHPJKRW-UHFFFAOYSA-N
MW429.81 g/mol
LogP4.69
Rot. Bonds6

About 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid

7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid (PubChem CID 89437052) has the molecular formula C21H14ClF2N3O3 and a molecular weight of 429.81 g/mol. Its IUPAC name is 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
PubChem CID89437052
Molecular FormulaC21H14ClF2N3O3
Molecular Weight429.81 g/mol
Exact Mass429.07
IUPAC Name7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncnc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C21H14ClF2N3O3/c22-14-2-4-18(30-10-12-1-3-15(23)8-17(12)24)13(7-14)9-27-6-5-16-19(21(28)29)25-11-26-20(16)27/h1-8,11H,9-10H2,(H,28,29)
InChIKeyJFSJAQOBHPJKRW-UHFFFAOYSA-N
XLogP4.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate
CID 129068889
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid
CID 89444242
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
CID 58832815
[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate
CID 129068884
1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 62196739
3-[(5-chloro-2-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 103046281
methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate
CID 129068844
[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate
CID 129068943
2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorobenzoic acid
CID 43217717
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid (CID 89437052) is 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid is O=C(O)c1ncnc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
The InChIKey is JFSJAQOBHPJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O3/c22-14-2-4-18(30-10-12-1-3-15(23)8-17(12)24)13(7-14)9-27-6-5-16-19(21(28)29)25-11-26-20(16)27/h1-8,11H,9-10H2,(H,28,29).
What are the key properties of 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid has a molecular weight of 429.81 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 89437052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).