8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C48H42F6N10O8 — CID 126708728

IUPAC8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COc4ncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)cc4C)cc(-c4ccccc4C(F)(F)F)nn23)cn1
InChIInChI=1S/C48H42F6N10O8/c1-24-15-29(60-45(69)41-27(4)58-42-38(70-21-30(66)20-65)16-36(62-64(41)42)32-9-5-7-11-34(32)47(49,50)51)19-56-46(24)72-23-31(67)22-71-39-17-37(33-10-6-8-12-35(33)48(52,53)54)61-63-40(26(3)57-43(39)63)44(68)59-28-14-13-25(2)55-18-28/h5-19,30-31,65-67H,20-23H2,1-4H3,(H,59,68)(H,60,69)/t30-,31+/m1/s1
InChIKeyQHFINMVHQIFTQX-JSOSNVBQSA-N
MW1000.91 g/mol
LogP7.22
Rot. Bonds16

About 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 126708728) has the molecular formula C48H42F6N10O8 and a molecular weight of 1000.91 g/mol. Its IUPAC name is 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID126708728
Molecular FormulaC48H42F6N10O8
Molecular Weight1000.91 g/mol
Exact Mass1000.31
IUPAC Name8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COc4ncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)cc4C)cc(-c4ccccc4C(F)(F)F)nn23)cn1
InChIInChI=1S/C48H42F6N10O8/c1-24-15-29(60-45(69)41-27(4)58-42-38(70-21-30(66)20-65)16-36(62-64(41)42)32-9-5-7-11-34(32)47(49,50)51)19-56-46(24)72-23-31(67)22-71-39-17-37(33-10-6-8-12-35(33)48(52,53)54)61-63-40(26(3)57-43(39)63)44(68)59-28-14-13-25(2)55-18-28/h5-19,30-31,65-67H,20-23H2,1-4H3,(H,59,68)(H,60,69)/t30-,31+/m1/s1
InChIKeyQHFINMVHQIFTQX-JSOSNVBQSA-N
XLogP7.22
TPSA232.74 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.91
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 126708728) is 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COc4ncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)cc4C)cc(-c4ccccc4C(F)(F)F)nn23)cn1.
What is the InChIKey of 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QHFINMVHQIFTQX-JSOSNVBQSA-N. The full InChI is InChI=1S/C48H42F6N10O8/c1-24-15-29(60-45(69)41-27(4)58-42-38(70-21-30(66)20-65)16-36(62-64(41)42)32-9-5-7-11-34(32)47(49,50)51)19-56-46(24)72-23-31(67)22-71-39-17-37(33-10-6-8-12-35(33)48(52,53)54)61-63-40(26(3)57-43(39)63)44(68)59-28-14-13-25(2)55-18-28/h5-19,30-31,65-67H,20-23H2,1-4H3,(H,59,68)(H,60,69)/t30-,31+/m1/s1.
What are the key properties of 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 1000.91 g/mol, XLogP of 7.22, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 126708728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).