3-methoxy-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

C41H38F5N9O5 — CID 73330874

IUPAC3-methoxy-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
SMILESCOc1cc(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/C41H38F5N9O5/c1-25-7-9-28(10-8-25)55-35(24-34(53-55)40(42,43)41(44,45)46)51-39(57)50-32-11-12-33(31-6-4-3-5-30(31)32)60-36-13-14-48-38(52-36)49-27-21-26(22-29(23-27)58-2)37(56)47-15-16-54-17-19-59-20-18-54/h3-14,21-24H,15-20H2,1-2H3,(H,47,56)(H,48,49,52)(H2,50,51,57)
InChIKeyHUMIGOFJWQKXPY-UHFFFAOYSA-N
MW831.80 g/mol
LogP8.03
Rot. Bonds13

About 3-methoxy-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-methoxy-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 73330874) has the molecular formula C41H38F5N9O5 and a molecular weight of 831.80 g/mol. Its IUPAC name is 3-methoxy-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-methoxy-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 CID73330874
Molecular FormulaC41H38F5N9O5
Molecular Weight831.80 g/mol
Exact Mass831.29
IUPAC Name3-methoxy-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
SMILESCOc1cc(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/C41H38F5N9O5/c1-25-7-9-28(10-8-25)55-35(24-34(53-55)40(42,43)41(44,45)46)51-39(57)50-32-11-12-33(31-6-4-3-5-30(31)32)60-36-13-14-48-38(52-36)49-27-21-26(22-29(23-27)58-2)37(56)47-15-16-54-17-19-59-20-18-54/h3-14,21-24H,15-20H2,1-2H3,(H,47,56)(H,48,49,52)(H2,50,51,57)
InChIKeyHUMIGOFJWQKXPY-UHFFFAOYSA-N
XLogP8.03
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.80
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-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-methoxy-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 73330874) is 3-methoxy-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-methoxy-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-methoxy-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 COc1cc(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-methoxy-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 HUMIGOFJWQKXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F5N9O5/c1-25-7-9-28(10-8-25)55-35(24-34(53-55)40(42,43)41(44,45)46)51-39(57)50-32-11-12-33(31-6-4-3-5-30(31)32)60-36-13-14-48-38(52-36)49-27-21-26(22-29(23-27)58-2)37(56)47-15-16-54-17-19-59-20-18-54/h3-14,21-24H,15-20H2,1-2H3,(H,47,56)(H,48,49,52)(H2,50,51,57).
What are the key properties of 3-methoxy-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-methoxy-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 831.80 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-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 73330874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).