7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C28H26F3N7O4 — CID 69178673

IUPAC7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3cccc(-c4ccnc5c(C(=O)O)cnn45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H26F3N7O4/c1-36-7-9-37(10-8-36)16-24(39)34-21-13-18(11-19(14-21)28(29,30)31)26(40)35-20-4-2-3-17(12-20)23-5-6-32-25-22(27(41)42)15-33-38(23)25/h2-6,11-15H,7-10,16H2,1H3,(H,34,39)(H,35,40)(H,41,42)
InChIKeyOKCONZSHXRVNRW-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.55
Rot. Bonds7

About 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 69178673) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID69178673
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3cccc(-c4ccnc5c(C(=O)O)cnn45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H26F3N7O4/c1-36-7-9-37(10-8-36)16-24(39)34-21-13-18(11-19(14-21)28(29,30)31)26(40)35-20-4-2-3-17(12-20)23-5-6-32-25-22(27(41)42)15-33-38(23)25/h2-6,11-15H,7-10,16H2,1H3,(H,34,39)(H,35,40)(H,41,42)
InChIKeyOKCONZSHXRVNRW-UHFFFAOYSA-N
XLogP3.55
TPSA132.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic 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 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 69178673) is 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN1CCN(CC(=O)Nc2cc(C(=O)Nc3cccc(-c4ccnc5c(C(=O)O)cnn45)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is OKCONZSHXRVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-36-7-9-37(10-8-36)16-24(39)34-21-13-18(11-19(14-21)28(29,30)31)26(40)35-20-4-2-3-17(12-20)23-5-6-32-25-22(27(41)42)15-33-38(23)25/h2-6,11-15H,7-10,16H2,1H3,(H,34,39)(H,35,40)(H,41,42).
What are the key properties of 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 581.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 69178673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).