3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

C42H42F3N9O5 — CID 73332506

IUPAC3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C42H42F3N9O5/c1-26(2)35-25-37(54(52-35)30-8-10-31(57-3)11-9-30)50-41(56)49-34-12-13-36(33-7-5-4-6-32(33)34)59-38-14-15-47-40(51-38)48-29-23-27(22-28(24-29)42(43,44)45)39(55)46-16-17-53-18-20-58-21-19-53/h4-15,22-26H,16-21H2,1-3H3,(H,46,55)(H,47,48,51)(H2,49,50,56)
InChIKeyHYEHPKUGAXUAGD-UHFFFAOYSA-N
MW809.85 g/mol
LogP8.21
Rot. Bonds13

About 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 73332506) has the molecular formula C42H42F3N9O5 and a molecular weight of 809.85 g/mol. Its IUPAC name is 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
PubChem CID73332506
Molecular FormulaC42H42F3N9O5
Molecular Weight809.85 g/mol
Exact Mass809.33
IUPAC Name3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C42H42F3N9O5/c1-26(2)35-25-37(54(52-35)30-8-10-31(57-3)11-9-30)50-41(56)49-34-12-13-36(33-7-5-4-6-32(33)34)59-38-14-15-47-40(51-38)48-29-23-27(22-28(24-29)42(43,44)45)39(55)46-16-17-53-18-20-58-21-19-53/h4-15,22-26H,16-21H2,1-3H3,(H,46,55)(H,47,48,51)(H2,49,50,56)
InChIKeyHYEHPKUGAXUAGD-UHFFFAOYSA-N
XLogP8.21
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.85
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)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-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-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-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (CID 73332506) is 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-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-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-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-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is COc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)cc1.
What is the InChIKey of 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is HYEHPKUGAXUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3N9O5/c1-26(2)35-25-37(54(52-35)30-8-10-31(57-3)11-9-30)50-41(56)49-34-12-13-36(33-7-5-4-6-32(33)34)59-38-14-15-47-40(51-38)48-29-23-27(22-28(24-29)42(43,44)45)39(55)46-16-17-53-18-20-58-21-19-53/h4-15,22-26H,16-21H2,1-3H3,(H,46,55)(H,47,48,51)(H2,49,50,56).
What are the key properties of 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 809.85 g/mol, XLogP of 8.21, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 73332506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).