4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

C31H23ClF2N6O5 — CID 25018137

IUPAC4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)ccc1C(=O)O
InChIInChI=1S/C31H23ClF2N6O5/c1-16-10-17(6-8-19(16)31(44)45)13-36-30(43)26-12-25(29(42)35-14-18-7-9-22(33)23(34)11-18)38-27-20(15-37-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-12,15H,13-14H2,1H3,(H,35,42)(H,36,43)(H,39,41)(H,44,45)
InChIKeyYRTVNJCGWMIMGU-UHFFFAOYSA-N
MW633.01 g/mol
LogP4.78
Rot. Bonds9

About 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 25018137) has the molecular formula C31H23ClF2N6O5 and a molecular weight of 633.01 g/mol. Its IUPAC name is 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID25018137
Molecular FormulaC31H23ClF2N6O5
Molecular Weight633.01 g/mol
Exact Mass632.14
IUPAC Name4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)ccc1C(=O)O
InChIInChI=1S/C31H23ClF2N6O5/c1-16-10-17(6-8-19(16)31(44)45)13-36-30(43)26-12-25(29(42)35-14-18-7-9-22(33)23(34)11-18)38-27-20(15-37-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-12,15H,13-14H2,1H3,(H,35,42)(H,36,43)(H,39,41)(H,44,45)
InChIKeyYRTVNJCGWMIMGU-UHFFFAOYSA-N
XLogP4.78
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.01
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 25018137) is 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is YRTVNJCGWMIMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF2N6O5/c1-16-10-17(6-8-19(16)31(44)45)13-36-30(43)26-12-25(29(42)35-14-18-7-9-22(33)23(34)11-18)38-27-20(15-37-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-12,15H,13-14H2,1H3,(H,35,42)(H,36,43)(H,39,41)(H,44,45).
What are the key properties of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 633.01 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 25018137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).