3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C44H42F3N9O4 — CID 73331310

IUPAC3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESC#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C44H42F3N9O4/c1-5-29-24-30(40(57)48-18-19-55-20-22-59-23-21-55)26-31(25-29)50-41-49-17-16-39(53-41)60-36-15-14-35(33-8-6-7-9-34(33)36)51-42(58)52-38-27-37(43(3,4)44(45,46)47)54-56(38)32-12-10-28(2)11-13-32/h1,6-17,24-27H,18-23H2,2-4H3,(H,48,57)(H,49,50,53)(H2,51,52,58)
InChIKeyLKZAFVLIMSKDQX-UHFFFAOYSA-N
MW817.87 g/mol
LogP8.19
Rot. Bonds12

About 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73331310) has the molecular formula C44H42F3N9O4 and a molecular weight of 817.87 g/mol. Its IUPAC name is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73331310
Molecular FormulaC44H42F3N9O4
Molecular Weight817.87 g/mol
Exact Mass817.33
IUPAC Name3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESC#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C44H42F3N9O4/c1-5-29-24-30(40(57)48-18-19-55-20-22-59-23-21-55)26-31(25-29)50-41-49-17-16-39(53-41)60-36-15-14-35(33-8-6-7-9-34(33)36)51-42(58)52-38-27-37(43(3,4)44(45,46)47)54-56(38)32-12-10-28(2)11-13-32/h1,6-17,24-27H,18-23H2,2-4H3,(H,48,57)(H,49,50,53)(H2,51,52,58)
InChIKeyLKZAFVLIMSKDQX-UHFFFAOYSA-N
XLogP8.19
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.87
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide 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 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73331310) is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is LKZAFVLIMSKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N9O4/c1-5-29-24-30(40(57)48-18-19-55-20-22-59-23-21-55)26-31(25-29)50-41-49-17-16-39(53-41)60-36-15-14-35(33-8-6-7-9-34(33)36)51-42(58)52-38-27-37(43(3,4)44(45,46)47)54-56(38)32-12-10-28(2)11-13-32/h1,6-17,24-27H,18-23H2,2-4H3,(H,48,57)(H,49,50,53)(H2,51,52,58).
What are the key properties of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 817.87 g/mol, XLogP of 8.19, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73331310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).