N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide

C49H47F6N9O6 — CID 135139136

IUPACN-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1C1CCOC(CCOc2nnc(-c3cc(NC(=O)c4cnc(C(F)(F)F)cn4)ccc3C)cc2C2CCOCC2)C1
InChIInChI=1S/C49H47F6N9O6/c1-4-68-46-38(24-40(61-63-46)35-21-32(7-5-27(35)2)59-44(65)31-9-14-56-42(20-31)48(50,51)52)30-12-17-69-34(19-30)13-18-70-47-37(29-10-15-67-16-11-29)23-39(62-64-47)36-22-33(8-6-28(36)3)60-45(66)41-25-58-43(26-57-41)49(53,54)55/h5-9,14,20-26,29-30,34H,4,10-13,15-19H2,1-3H3,(H,59,65)(H,60,66)
InChIKeyWEHCKOWAKURMID-UHFFFAOYSA-N
MW971.96 g/mol
LogP9.97
Rot. Bonds14

About N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide

N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 135139136) has the molecular formula C49H47F6N9O6 and a molecular weight of 971.96 g/mol. Its IUPAC name is N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID135139136
Molecular FormulaC49H47F6N9O6
Molecular Weight971.96 g/mol
Exact Mass971.36
IUPAC NameN-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1C1CCOC(CCOc2nnc(-c3cc(NC(=O)c4cnc(C(F)(F)F)cn4)ccc3C)cc2C2CCOCC2)C1
InChIInChI=1S/C49H47F6N9O6/c1-4-68-46-38(24-40(61-63-46)35-21-32(7-5-27(35)2)59-44(65)31-9-14-56-42(20-31)48(50,51)52)30-12-17-69-34(19-30)13-18-70-47-37(29-10-15-67-16-11-29)23-39(62-64-47)36-22-33(8-6-28(36)3)60-45(66)41-25-58-43(26-57-41)49(53,54)55/h5-9,14,20-26,29-30,34H,4,10-13,15-19H2,1-3H3,(H,59,65)(H,60,66)
InChIKeyWEHCKOWAKURMID-UHFFFAOYSA-N
XLogP9.97
TPSA185.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.96
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide (CID 135139136) is N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1C1CCOC(CCOc2nnc(-c3cc(NC(=O)c4cnc(C(F)(F)F)cn4)ccc3C)cc2C2CCOCC2)C1.
What is the InChIKey of N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is WEHCKOWAKURMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47F6N9O6/c1-4-68-46-38(24-40(61-63-46)35-21-32(7-5-27(35)2)59-44(65)31-9-14-56-42(20-31)48(50,51)52)30-12-17-69-34(19-30)13-18-70-47-37(29-10-15-67-16-11-29)23-39(62-64-47)36-22-33(8-6-28(36)3)60-45(66)41-25-58-43(26-57-41)49(53,54)55/h5-9,14,20-26,29-30,34H,4,10-13,15-19H2,1-3H3,(H,59,65)(H,60,66).
What are the key properties of N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 971.96 g/mol, XLogP of 9.97, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-[4-[3-ethoxy-6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridazin-4-yl]oxan-2-yl]ethoxy]-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 135139136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).