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

C40H38F3N9O5 — CID 73332507

IUPAC3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C40H38F3N9O5/c1-25-7-9-28(10-8-25)52-35(24-34(50-52)40(41,42)43)48-39(54)47-32-11-12-33(31-6-4-3-5-30(31)32)57-36-13-14-45-38(49-36)46-27-21-26(22-29(23-27)55-2)37(53)44-15-16-51-17-19-56-20-18-51/h3-14,21-24H,15-20H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyHTMINSIGYJFGEU-UHFFFAOYSA-N
MW781.80 g/mol
LogP7.39
Rot. Bonds12

About 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73332507) has the molecular formula C40H38F3N9O5 and a molecular weight of 781.80 g/mol. Its IUPAC name is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73332507
Molecular FormulaC40H38F3N9O5
Molecular Weight781.80 g/mol
Exact Mass781.29
IUPAC Name3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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)F)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C40H38F3N9O5/c1-25-7-9-28(10-8-25)52-35(24-34(50-52)40(41,42)43)48-39(54)47-32-11-12-33(31-6-4-3-5-30(31)32)57-36-13-14-45-38(49-36)46-27-21-26(22-29(23-27)55-2)37(53)44-15-16-51-17-19-56-20-18-51/h3-14,21-24H,15-20H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyHTMINSIGYJFGEU-UHFFFAOYSA-N
XLogP7.39
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.80
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73332507) is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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)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-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is HTMINSIGYJFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N9O5/c1-25-7-9-28(10-8-25)52-35(24-34(50-52)40(41,42)43)48-39(54)47-32-11-12-33(31-6-4-3-5-30(31)32)57-36-13-14-45-38(49-36)46-27-21-26(22-29(23-27)55-2)37(53)44-15-16-51-17-19-56-20-18-51/h3-14,21-24H,15-20H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54).
What are the key properties of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trifluoromethyl)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-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 781.80 g/mol, XLogP of 7.39, 12 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-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73332507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).