2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C54H60F5N9O6 — CID 158595350

IUPAC2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(C(=O)Cc3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1.CCOc1nnc(-c2cc(NC(=O)c3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H32F3N5O3.C26H28F2N4O3/c1-5-39-27-25(36-10-12-38-13-11-36)16-24(33-34-27)22-15-21(9-6-18(22)2)32-26(37)19-7-8-20(17-35(3)4)23(14-19)28(29,30)31;1-4-35-25-22(32-9-11-34-12-10-32)16-21(30-31-25)20-15-19(6-5-17(20)2)23(33)13-18-7-8-29-24(14-18)26(3,27)28/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,37);5-8,14-16H,4,9-13H2,1-3H3
InChIKeyHUYONJMQUMPEAX-UHFFFAOYSA-N
MW1026.12 g/mol
LogP9.64
Rot. Bonds16

About 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158595350) has the molecular formula C54H60F5N9O6 and a molecular weight of 1026.12 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID158595350
Molecular FormulaC54H60F5N9O6
Molecular Weight1026.12 g/mol
Exact Mass1025.46
IUPAC Name2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(C(=O)Cc3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1.CCOc1nnc(-c2cc(NC(=O)c3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H32F3N5O3.C26H28F2N4O3/c1-5-39-27-25(36-10-12-38-13-11-36)16-24(33-34-27)22-15-21(9-6-18(22)2)32-26(37)19-7-8-20(17-35(3)4)23(14-19)28(29,30)31;1-4-35-25-22(32-9-11-34-12-10-32)16-21(30-31-25)20-15-19(6-5-17(20)2)23(33)13-18-7-8-29-24(14-18)26(3,27)28/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,37);5-8,14-16H,4,9-13H2,1-3H3
InChIKeyHUYONJMQUMPEAX-UHFFFAOYSA-N
XLogP9.64
TPSA157.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.12
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456597
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[2-(1,1-difluoroethyl)pyridin-4-yl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide
CID 90456082
N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456250
3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-N-[5-fluoro-2-(trifluoromethyl)pyridin-4-yl]-4-methylbenzamide
CID 90456328
N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methylpyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456408
N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide
CID 90456422
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90456442
2-(1,1-difluoroethyl)-N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)pyridin-3-yl]pyridine-4-carboxamide
CID 90456508
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methylpyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456521
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methylpyridin-3-yl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
CID 90456591
2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 90456615

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 158595350) is 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(C(=O)Cc3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1.CCOc1nnc(-c2cc(NC(=O)c3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HUYONJMQUMPEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3.C26H28F2N4O3/c1-5-39-27-25(36-10-12-38-13-11-36)16-24(33-34-27)22-15-21(9-6-18(22)2)32-26(37)19-7-8-20(17-35(3)4)23(14-19)28(29,30)31;1-4-35-25-22(32-9-11-34-12-10-32)16-21(30-31-25)20-15-19(6-5-17(20)2)23(33)13-18-7-8-29-24(14-18)26(3,27)28/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,37);5-8,14-16H,4,9-13H2,1-3H3.
What are the key properties of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1026.12 g/mol, XLogP of 9.64, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158595350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).