2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H36F6N12O4 — CID 123457530

IUPAC2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2ccc(-c3ccccc3C(F)(F)F)nc2c1C(=O)Nc1cccc(Oc2cc(N3CCCC(C(F)(F)F)C3)nn3c(C(=O)Nc4cccc(N5CCOCC5)n4)cnc23)n1
InChIInChI=1S/C42H36F6N12O4/c1-24-36(38-50-28(14-16-59(38)55-24)26-8-2-3-9-27(26)42(46,47)48)40(62)54-32-11-5-13-35(52-32)64-30-21-34(58-15-6-7-25(23-58)41(43,44)45)56-60-29(22-49-37(30)60)39(61)53-31-10-4-12-33(51-31)57-17-19-63-20-18-57/h2-5,8-14,16,21-22,25H,6-7,15,17-20,23H2,1H3,(H,51,53,61)(H,52,54,62)
InChIKeyLBINYIWCDFZCJN-UHFFFAOYSA-N
MW886.82 g/mol
LogP7.47
Rot. Bonds9

About 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123457530) has the molecular formula C42H36F6N12O4 and a molecular weight of 886.82 g/mol. Its IUPAC name is 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123457530
Molecular FormulaC42H36F6N12O4
Molecular Weight886.82 g/mol
Exact Mass886.29
IUPAC Name2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2ccc(-c3ccccc3C(F)(F)F)nc2c1C(=O)Nc1cccc(Oc2cc(N3CCCC(C(F)(F)F)C3)nn3c(C(=O)Nc4cccc(N5CCOCC5)n4)cnc23)n1
InChIInChI=1S/C42H36F6N12O4/c1-24-36(38-50-28(14-16-59(38)55-24)26-8-2-3-9-27(26)42(46,47)48)40(62)54-32-11-5-13-35(52-32)64-30-21-34(58-15-6-7-25(23-58)41(43,44)45)56-60-29(22-49-37(30)60)39(61)53-31-10-4-12-33(51-31)57-17-19-63-20-18-57/h2-5,8-14,16,21-22,25H,6-7,15,17-20,23H2,1H3,(H,51,53,61)(H,52,54,62)
InChIKeyLBINYIWCDFZCJN-UHFFFAOYSA-N
XLogP7.47
TPSA169.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.82
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123457530) is 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2ccc(-c3ccccc3C(F)(F)F)nc2c1C(=O)Nc1cccc(Oc2cc(N3CCCC(C(F)(F)F)C3)nn3c(C(=O)Nc4cccc(N5CCOCC5)n4)cnc23)n1.
What is the InChIKey of 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LBINYIWCDFZCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F6N12O4/c1-24-36(38-50-28(14-16-59(38)55-24)26-8-2-3-9-27(26)42(46,47)48)40(62)54-32-11-5-13-35(52-32)64-30-21-34(58-15-6-7-25(23-58)41(43,44)45)56-60-29(22-49-37(30)60)39(61)53-31-10-4-12-33(51-31)57-17-19-63-20-18-57/h2-5,8-14,16,21-22,25H,6-7,15,17-20,23H2,1H3,(H,51,53,61)(H,52,54,62).
What are the key properties of 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 886.82 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-[3-[(6-morpholin-4-yl-2-pyridinyl)carbamoyl]-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]oxy-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).