4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid

C22H18ClFN6O3 — CID 59462916

IUPAC4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)ccc1C(=O)O
InChIInChI=1S/C22H18ClFN6O3/c1-11-6-12(2-4-14(11)22(32)33)8-25-20-18-17(29-30-20)19(28-10-27-18)21(31)26-9-13-3-5-16(24)15(23)7-13/h2-7,10H,8-9H2,1H3,(H,26,31)(H,32,33)(H2,25,29,30)
InChIKeyJWZIFODEGIVZBN-UHFFFAOYSA-N
MW468.88 g/mol
LogP3.69
Rot. Bonds7

About 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid

4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid (PubChem CID 59462916) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid
PubChem CID59462916
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Name4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)ccc1C(=O)O
InChIInChI=1S/C22H18ClFN6O3/c1-11-6-12(2-4-14(11)22(32)33)8-25-20-18-17(29-30-20)19(28-10-27-18)21(31)26-9-13-3-5-16(24)15(23)7-13/h2-7,10H,8-9H2,1H3,(H,26,31)(H,32,33)(H2,25,29,30)
InChIKeyJWZIFODEGIVZBN-UHFFFAOYSA-N
XLogP3.69
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001338
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 12002046
4-[[[5-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 12002051
4-[[[3-[(2-Chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 25018137
4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25018634
5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid
CID 59460574
5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid
CID 59460591
(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460655
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate
CID 59460696
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59460730
6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylic acid
CID 59460733
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460734

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid (CID 59462916) is 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)ccc1C(=O)O.
What is the InChIKey of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is JWZIFODEGIVZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-11-6-12(2-4-14(11)22(32)33)8-25-20-18-17(29-30-20)19(28-10-27-18)21(31)26-9-13-3-5-16(24)15(23)7-13/h2-7,10H,8-9H2,1H3,(H,26,31)(H,32,33)(H2,25,29,30).
What are the key properties of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid?
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 468.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 59462916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).