N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C26H24F2N10O2 — CID 170628583

IUPACN-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(c2ccnc(C#CCNC(=O)c3ccn(C(F)F)n3)n2)CC1
InChIInChI=1S/C26H24F2N10O2/c27-26(28)38-11-8-18(35-38)25(40)31-9-3-6-22-30-10-7-23(32-22)37-14-12-36(13-15-37)20-16-19(33-34-24(20)29)17-4-1-2-5-21(17)39/h1-2,4-5,7-8,10-11,16,26,39H,9,12-15H2,(H2,29,34)(H,31,40)
InChIKeyCLHAHSYXOXTOFH-UHFFFAOYSA-N
MW546.54 g/mol
LogP1.92
Rot. Bonds6

About N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 170628583) has the molecular formula C26H24F2N10O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID170628583
Molecular FormulaC26H24F2N10O2
Molecular Weight546.54 g/mol
Exact Mass546.21
IUPAC NameN-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(c2ccnc(C#CCNC(=O)c3ccn(C(F)F)n3)n2)CC1
InChIInChI=1S/C26H24F2N10O2/c27-26(28)38-11-8-18(35-38)25(40)31-9-3-6-22-30-10-7-23(32-22)37-14-12-36(13-15-37)20-16-19(33-34-24(20)29)17-4-1-2-5-21(17)39/h1-2,4-5,7-8,10-11,16,26,39H,9,12-15H2,(H2,29,34)(H,31,40)
InChIKeyCLHAHSYXOXTOFH-UHFFFAOYSA-N
XLogP1.92
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10774086, Example 23
CID 134551595
[5-(4-Hydroxyphenyl)-1-phenylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 137647975
US10308614, Example 154
CID 137029586
US10308614, Example 153
CID 137029587
US10308614, Example 137
CID 137291354
[5-(4-Hydroxyphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 137653907
5-(4-hydroxyphenyl)-1-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
CID 137657257
[5-(4-Hydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 137281322
3-(3-fluoro-4-hydroxyphenyl)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628488
[3-(2-Fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone
CID 59463134
2-propan-2-yl-N-[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-4-carboxamide
CID 89526689
2-methyl-N-[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-4-carboxamide
CID 89526755

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 170628583) is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide is Nc1nnc(-c2ccccc2O)cc1N1CCN(c2ccnc(C#CCNC(=O)c3ccn(C(F)F)n3)n2)CC1.
What is the InChIKey of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is CLHAHSYXOXTOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N10O2/c27-26(28)38-11-8-18(35-38)25(40)31-9-3-6-22-30-10-7-23(32-22)37-14-12-36(13-15-37)20-16-19(33-34-24(20)29)17-4-1-2-5-21(17)39/h1-2,4-5,7-8,10-11,16,26,39H,9,12-15H2,(H2,29,34)(H,31,40).
What are the key properties of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).