3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

C44H42F3N9O4 — CID 73336239

IUPAC3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
SMILESC#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C44H42F3N9O4/c1-5-43(3,4)37-27-38(56(54-37)32-12-10-28(2)11-13-32)52-42(58)51-35-14-15-36(34-9-7-6-8-33(34)35)60-39-16-17-49-41(53-39)50-31-25-29(24-30(26-31)44(45,46)47)40(57)48-18-19-55-20-22-59-23-21-55/h1,6-17,24-27H,18-23H2,2-4H3,(H,48,57)(H,49,50,53)(H2,51,52,58)
InChIKeyCXPZMHPFUWJLIA-UHFFFAOYSA-N
MW817.87 g/mol
LogP8.30
Rot. Bonds12

About 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 73336239) has the molecular formula C44H42F3N9O4 and a molecular weight of 817.87 g/mol. Its IUPAC name is 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
PubChem CID73336239
Molecular FormulaC44H42F3N9O4
Molecular Weight817.87 g/mol
Exact Mass817.33
IUPAC Name3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
SMILESC#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C44H42F3N9O4/c1-5-43(3,4)37-27-38(56(54-37)32-12-10-28(2)11-13-32)52-42(58)51-35-14-15-36(34-9-7-6-8-33(34)35)60-39-16-17-49-41(53-39)50-31-25-29(24-30(26-31)44(45,46)47)40(57)48-18-19-55-20-22-59-23-21-55/h1,6-17,24-27H,18-23H2,2-4H3,(H,48,57)(H,49,50,53)(H2,51,52,58)
InChIKeyCXPZMHPFUWJLIA-UHFFFAOYSA-N
XLogP8.30
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 ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (CID 73336239) is 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is C#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is CXPZMHPFUWJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N9O4/c1-5-43(3,4)37-27-38(56(54-37)32-12-10-28(2)11-13-32)52-42(58)51-35-14-15-36(34-9-7-6-8-33(34)35)60-39-16-17-49-41(53-39)50-31-25-29(24-30(26-31)44(45,46)47)40(57)48-18-19-55-20-22-59-23-21-55/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-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 817.87 g/mol, XLogP of 8.30, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3-(2-methylbut-3-yn-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 73336239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).