N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C47H42F8N10O6 — CID 130425809

IUPACN-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cnc(OCC(F)F)c(N2CCOC(COc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)nnc4C)cc3N3CCOCC3)C2)c1
InChIInChI=1S/C47H42F8N10O6/c1-26-36(16-34(22-57-26)60-43(67)31-13-33(21-56-18-31)47(53,54)55)29-15-39(45(59-19-29)71-25-40(48)49)65-8-11-69-35(23-65)24-70-44-38(64-6-9-68-10-7-64)14-30(20-58-44)37-17-41(63-62-27(37)2)61-42(66)28-4-3-5-32(12-28)46(50,51)52/h3-5,12-22,35,40H,6-11,23-25H2,1-2H3,(H,60,67)(H,61,63,66)
InChIKeyRCZCWKYIDJGMGB-UHFFFAOYSA-N
MW994.90 g/mol
LogP8.31
Rot. Bonds14

About N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 130425809) has the molecular formula C47H42F8N10O6 and a molecular weight of 994.90 g/mol. Its IUPAC name is N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID130425809
Molecular FormulaC47H42F8N10O6
Molecular Weight994.90 g/mol
Exact Mass994.32
IUPAC NameN-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cnc(OCC(F)F)c(N2CCOC(COc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)nnc4C)cc3N3CCOCC3)C2)c1
InChIInChI=1S/C47H42F8N10O6/c1-26-36(16-34(22-57-26)60-43(67)31-13-33(21-56-18-31)47(53,54)55)29-15-39(45(59-19-29)71-25-40(48)49)65-8-11-69-35(23-65)24-70-44-38(64-6-9-68-10-7-64)14-30(20-58-44)37-17-41(63-62-27(37)2)61-42(66)28-4-3-5-32(12-28)46(50,51)52/h3-5,12-22,35,40H,6-11,23-25H2,1-2H3,(H,60,67)(H,61,63,66)
InChIKeyRCZCWKYIDJGMGB-UHFFFAOYSA-N
XLogP8.31
TPSA178.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.90
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 130425809) is N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ncc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cnc(OCC(F)F)c(N2CCOC(COc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)nnc4C)cc3N3CCOCC3)C2)c1.
What is the InChIKey of N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RCZCWKYIDJGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F8N10O6/c1-26-36(16-34(22-57-26)60-43(67)31-13-33(21-56-18-31)47(53,54)55)29-15-39(45(59-19-29)71-25-40(48)49)65-8-11-69-35(23-65)24-70-44-38(64-6-9-68-10-7-64)14-30(20-58-44)37-17-41(63-62-27(37)2)61-42(66)28-4-3-5-32(12-28)46(50,51)52/h3-5,12-22,35,40H,6-11,23-25H2,1-2H3,(H,60,67)(H,61,63,66).
What are the key properties of N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 994.90 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2,2-difluoroethoxy)-5-[2-[[5-[3-methyl-6-[[3-(trifluoromethyl)benzoyl]amino]pyridazin-4-yl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 130425809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).