1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H24F3N7O3 — CID 10184949

IUPAC1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NC(=O)Nc3cccc(OC(F)(F)F)c3)c(N3CCN(C)CC3)c12
InChIInChI=1S/C22H24F3N7O3/c1-13-17-18(32-9-7-30(2)8-10-32)16(12-26-19(17)31(3)29-13)20(33)28-21(34)27-14-5-4-6-15(11-14)35-22(23,24)25/h4-6,11-12H,7-10H2,1-3H3,(H2,27,28,33,34)
InChIKeyAUBBKQFYRYTBPJ-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.89
Rot. Bonds4

About 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10184949) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10184949
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NC(=O)Nc3cccc(OC(F)(F)F)c3)c(N3CCN(C)CC3)c12
InChIInChI=1S/C22H24F3N7O3/c1-13-17-18(32-9-7-30(2)8-10-32)16(12-26-19(17)31(3)29-13)20(33)28-21(34)27-14-5-4-6-15(11-14)35-22(23,24)25/h4-6,11-12H,7-10H2,1-3H3,(H2,27,28,33,34)
InChIKeyAUBBKQFYRYTBPJ-UHFFFAOYSA-N
XLogP2.89
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide 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 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10184949) is 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3cccc(OC(F)(F)F)c3)c(N3CCN(C)CC3)c12.
What is the InChIKey of 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is AUBBKQFYRYTBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-13-17-18(32-9-7-30(2)8-10-32)16(12-26-19(17)31(3)29-13)20(33)28-21(34)27-14-5-4-6-15(11-14)35-22(23,24)25/h4-6,11-12H,7-10H2,1-3H3,(H2,27,28,33,34).
What are the key properties of 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(4-methylpiperazin-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).