7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C27H23F3N6O4 — CID 69131328

IUPAC7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(CN1CCCC1)Nc1cc(C(=O)Nc2cccc(-c3ccnc4c(C(=O)O)cnn34)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N6O4/c28-27(29,30)18-10-17(12-20(13-18)33-23(37)15-35-8-1-2-9-35)25(38)34-19-5-3-4-16(11-19)22-6-7-31-24-21(26(39)40)14-32-36(22)24/h3-7,10-14H,1-2,8-9,15H2,(H,33,37)(H,34,38)(H,39,40)
InChIKeyMYWSVMSZSGQIOC-UHFFFAOYSA-N
MW552.51 g/mol
LogP4.40
Rot. Bonds7

About 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 69131328) has the molecular formula C27H23F3N6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID69131328
Molecular FormulaC27H23F3N6O4
Molecular Weight552.51 g/mol
Exact Mass552.17
IUPAC Name7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(CN1CCCC1)Nc1cc(C(=O)Nc2cccc(-c3ccnc4c(C(=O)O)cnn34)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N6O4/c28-27(29,30)18-10-17(12-20(13-18)33-23(37)15-35-8-1-2-9-35)25(38)34-19-5-3-4-16(11-19)22-6-7-31-24-21(26(39)40)14-32-36(22)24/h3-7,10-14H,1-2,8-9,15H2,(H,33,37)(H,34,38)(H,39,40)
InChIKeyMYWSVMSZSGQIOC-UHFFFAOYSA-N
XLogP4.40
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)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-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 69131328) is 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(CN1CCCC1)Nc1cc(C(=O)Nc2cccc(-c3ccnc4c(C(=O)O)cnn34)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is MYWSVMSZSGQIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O4/c28-27(29,30)18-10-17(12-20(13-18)33-23(37)15-35-8-1-2-9-35)25(38)34-19-5-3-4-16(11-19)22-6-7-31-24-21(26(39)40)14-32-36(22)24/h3-7,10-14H,1-2,8-9,15H2,(H,33,37)(H,34,38)(H,39,40).
What are the key properties of 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 552.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-[(2-pyrrolidin-1-ylacetyl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 69131328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).