1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C30H25F3N6O — CID 24889948

IUPAC1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3CC3c3ccccc3)nc21
InChIInChI=1S/C30H25F3N6O/c1-39-28-26(27(34)38-39)23(16-25(37-28)24-15-22(24)17-6-3-2-4-7-17)18-10-12-20(13-11-18)35-29(40)36-21-9-5-8-19(14-21)30(31,32)33/h2-14,16,22,24H,15H2,1H3,(H2,34,38)(H2,35,36,40)
InChIKeyUQZQTUBNLPLHNI-UHFFFAOYSA-N
MW542.57 g/mol
LogP7.15
Rot. Bonds5

About 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24889948) has the molecular formula C30H25F3N6O and a molecular weight of 542.57 g/mol. Its IUPAC name is 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24889948
Molecular FormulaC30H25F3N6O
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC Name1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3CC3c3ccccc3)nc21
InChIInChI=1S/C30H25F3N6O/c1-39-28-26(27(34)38-39)23(16-25(37-28)24-15-22(24)17-6-3-2-4-7-17)18-10-12-20(13-11-18)35-29(40)36-21-9-5-8-19(14-21)30(31,32)33/h2-14,16,22,24H,15H2,1H3,(H2,34,38)(H2,35,36,40)
InChIKeyUQZQTUBNLPLHNI-UHFFFAOYSA-N
XLogP7.15
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea 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 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24889948) is 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3CC3c3ccccc3)nc21.
What is the InChIKey of 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UQZQTUBNLPLHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O/c1-39-28-26(27(34)38-39)23(16-25(37-28)24-15-22(24)17-6-3-2-4-7-17)18-10-12-20(13-11-18)35-29(40)36-21-9-5-8-19(14-21)30(31,32)33/h2-14,16,22,24H,15H2,1H3,(H2,34,38)(H2,35,36,40).
What are the key properties of 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.57 g/mol, XLogP of 7.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24889948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).