N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H26F3N7O3 — CID 90456570

IUPACN-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOC(c2ncc[nH]2)C1
InChIInChI=1S/C27H26F3N7O3/c1-3-39-26-22(37-9-10-40-23(15-37)24-31-7-8-32-24)13-21(35-36-26)20-12-19(14-33-16(20)2)34-25(38)17-5-4-6-18(11-17)27(28,29)30/h4-8,11-14,23H,3,9-10,15H2,1-2H3,(H,31,32)(H,34,38)
InChIKeyPGYAPWSQANKWNH-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.82
Rot. Bonds7

About N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456570) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456570
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC NameN-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOC(c2ncc[nH]2)C1
InChIInChI=1S/C27H26F3N7O3/c1-3-39-26-22(37-9-10-40-23(15-37)24-31-7-8-32-24)13-21(35-36-26)20-12-19(14-33-16(20)2)34-25(38)17-5-4-6-18(11-17)27(28,29)30/h4-8,11-14,23H,3,9-10,15H2,1-2H3,(H,31,32)(H,34,38)
InChIKeyPGYAPWSQANKWNH-UHFFFAOYSA-N
XLogP4.82
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456570) is N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOC(c2ncc[nH]2)C1.
What is the InChIKey of N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PGYAPWSQANKWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-3-39-26-22(37-9-10-40-23(15-37)24-31-7-8-32-24)13-21(35-36-26)20-12-19(14-33-16(20)2)34-25(38)17-5-4-6-18(11-17)27(28,29)30/h4-8,11-14,23H,3,9-10,15H2,1-2H3,(H,31,32)(H,34,38).
What are the key properties of N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 553.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-ethoxy-5-[2-(1H-imidazol-2-yl)morpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).