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

C42H36F5N9O4 — CID 73331308

IUPAC3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)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(F)(F)C(F)(F)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H36F5N9O4/c1-3-27-22-28(38(57)48-16-17-55-18-20-59-21-19-55)24-29(23-27)50-39-49-15-14-37(53-39)60-34-13-12-33(31-6-4-5-7-32(31)34)51-40(58)52-36-25-35(41(43,44)42(45,46)47)54-56(36)30-10-8-26(2)9-11-30/h1,4-15,22-25H,16-21H2,2H3,(H,48,57)(H,49,50,53)(H2,51,52,58)
InChIKeyBRMHQJDIOQPLGE-UHFFFAOYSA-N
MW825.80 g/mol
LogP8.00
Rot. Bonds12

About 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73331308) has the molecular formula C42H36F5N9O4 and a molecular weight of 825.80 g/mol. Its IUPAC name is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73331308
Molecular FormulaC42H36F5N9O4
Molecular Weight825.80 g/mol
Exact Mass825.28
IUPAC Name3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)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(F)(F)C(F)(F)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H36F5N9O4/c1-3-27-22-28(38(57)48-16-17-55-18-20-59-21-19-55)24-29(23-27)50-39-49-15-14-37(53-39)60-34-13-12-33(31-6-4-5-7-32(31)34)51-40(58)52-36-25-35(41(43,44)42(45,46)47)54-56(36)30-10-8-26(2)9-11-30/h1,4-15,22-25H,16-21H2,2H3,(H,48,57)(H,49,50,53)(H2,51,52,58)
InChIKeyBRMHQJDIOQPLGE-UHFFFAOYSA-N
XLogP8.00
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.80
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73331308) is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)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-(1,1,2,2,2-pentafluoroethyl)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-(1,1,2,2,2-pentafluoroethyl)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(F)(F)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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BRMHQJDIOQPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F5N9O4/c1-3-27-22-28(38(57)48-16-17-55-18-20-59-21-19-55)24-29(23-27)50-39-49-15-14-37(53-39)60-34-13-12-33(31-6-4-5-7-32(31)34)51-40(58)52-36-25-35(41(43,44)42(45,46)47)54-56(36)30-10-8-26(2)9-11-30/h1,4-15,22-25H,16-21H2,2H3,(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-(1,1,2,2,2-pentafluoroethyl)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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 825.80 g/mol, XLogP of 8.00, 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-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73331308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).