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-(trifluoromethoxy)benzamide

C44H42F3N9O5 — CID 73336240

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-(trifluoromethoxy)benzamide
SMILESC#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC(F)(F)F)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C44H42F3N9O5/c1-5-43(3,4)37-27-38(56(54-37)31-12-10-28(2)11-13-31)52-42(58)51-35-14-15-36(34-9-7-6-8-33(34)35)60-39-16-17-49-41(53-39)50-30-24-29(25-32(26-30)61-44(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)
InChIKeyPOPAKMWQVKOZMW-UHFFFAOYSA-N
MW833.87 g/mol
LogP8.18
Rot. Bonds13

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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide (PubChem CID 73336240) has the molecular formula C44H42F3N9O5 and a molecular weight of 833.87 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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide
PubChem CID73336240
Molecular FormulaC44H42F3N9O5
Molecular Weight833.87 g/mol
Exact Mass833.33
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-(trifluoromethoxy)benzamide
SMILESC#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC(F)(F)F)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C44H42F3N9O5/c1-5-43(3,4)37-27-38(56(54-37)31-12-10-28(2)11-13-31)52-42(58)51-35-14-15-36(34-9-7-6-8-33(34)35)60-39-16-17-49-41(53-39)50-30-24-29(25-32(26-30)61-44(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)
InChIKeyPOPAKMWQVKOZMW-UHFFFAOYSA-N
XLogP8.18
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.87
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide (CID 73336240) 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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide is C#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC(F)(F)F)cc(C(=O)NCCN5CCOCC5)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-(trifluoromethoxy)benzamide?
The InChIKey is POPAKMWQVKOZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N9O5/c1-5-43(3,4)37-27-38(56(54-37)31-12-10-28(2)11-13-31)52-42(58)51-35-14-15-36(34-9-7-6-8-33(34)35)60-39-16-17-49-41(53-39)50-30-24-29(25-32(26-30)61-44(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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide has a molecular weight of 833.87 g/mol, XLogP of 8.18, 13 rotatable bonds, 4 hydrogen bond donors, and 11 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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 73336240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).