3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

C56H45F6N13O5 — CID 143484173

IUPAC3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
SMILESCN(CC1COCCN1CCOc1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)c1)C(=O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1
InChIInChI=1S/C56H45F6N13O5/c1-72(54(78)36-14-12-35(13-15-36)37-6-2-7-38(26-37)53(77)67-49-17-19-51(69-68-49)75-48(56(60,61)62)29-46(71-75)41-10-5-21-64-31-41)33-43-34-79-24-22-73(43)23-25-80-44-11-3-8-39(27-44)52(76)66-42-16-18-50(65-32-42)74-47(55(57,58)59)28-45(70-74)40-9-4-20-63-30-40/h2-21,26-32,43H,22-25,33-34H2,1H3,(H,66,76)(H,67,68,77)
InChIKeyAQSGSLZZKITHRD-UHFFFAOYSA-N
MW1094.05 g/mol
LogP9.43
Rot. Bonds16

About 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (PubChem CID 143484173) has the molecular formula C56H45F6N13O5 and a molecular weight of 1094.05 g/mol. Its IUPAC name is 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
PubChem CID143484173
Molecular FormulaC56H45F6N13O5
Molecular Weight1094.05 g/mol
Exact Mass1093.36
IUPAC Name3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
SMILESCN(CC1COCCN1CCOc1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)c1)C(=O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1
InChIInChI=1S/C56H45F6N13O5/c1-72(54(78)36-14-12-35(13-15-36)37-6-2-7-38(26-37)53(77)67-49-17-19-51(69-68-49)75-48(56(60,61)62)29-46(71-75)41-10-5-21-64-31-41)33-43-34-79-24-22-73(43)23-25-80-44-11-3-8-39(27-44)52(76)66-42-16-18-50(65-32-42)74-47(55(57,58)59)28-45(70-74)40-9-4-20-63-30-40/h2-21,26-32,43H,22-25,33-34H2,1H3,(H,66,76)(H,67,68,77)
InChIKeyAQSGSLZZKITHRD-UHFFFAOYSA-N
XLogP9.43
TPSA200.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.05
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide with MolForge

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Related Compounds

US9834554, Example 41
CID 122668802
3-((4-((4-(3-(3-isopropyl-1-(4-methoxyphenyl)-1H-pyrazol-5-ypureido)naphthalen-1-yl)oxy)pyrimidin-2-yl)amino)-N-(2-morpholinoethyl)-5-(trifluoromethyl)benzamide
CID 73332506
US10040805, Example 4
CID 121455030
US10040805, Example 15
CID 121461274
US9834554, Example 39
CID 122668766
US9834554, Example 40
CID 122668783
(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide
CID 176733057
4-methyl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 17748431
3-butoxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]benzamide
CID 57861415
3-(2-phenylethoxy)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]benzamide
CID 57861444
N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 57861472
3-benzyloxy-N-[6-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridin-3-yl]-benzamide
CID 57861502

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?
The IUPAC name of 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (CID 143484173) is 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.
What is the SMILES notation for 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?
The canonical SMILES for 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is CN(CC1COCCN1CCOc1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)c1)C(=O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1.
What is the InChIKey of 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?
The InChIKey is AQSGSLZZKITHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45F6N13O5/c1-72(54(78)36-14-12-35(13-15-36)37-6-2-7-38(26-37)53(77)67-49-17-19-51(69-68-49)75-48(56(60,61)62)29-46(71-75)41-10-5-21-64-31-41)33-43-34-79-24-22-73(43)23-25-80-44-11-3-8-39(27-44)52(76)66-42-16-18-50(65-32-42)74-47(55(57,58)59)28-45(70-74)40-9-4-20-63-30-40/h2-21,26-32,43H,22-25,33-34H2,1H3,(H,66,76)(H,67,68,77).
What are the key properties of 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?
3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide has a molecular weight of 1094.05 g/mol, XLogP of 9.43, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[[4-[2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]carbamoyl]phenoxy]ethyl]morpholin-3-yl]methyl]carbamoyl]phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is sourced from PubChem (CID 143484173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).