N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C50H52F6N12O6 — CID 130425557

IUPACN-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)nc1N1CCOC(CCOc2ncc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccn4)cnc3C)nc2N2CCOCC2)C1
InChIInChI=1S/C50H52F6N12O6/c1-6-72-47-44(65-42(25-60-47)38-21-35(23-58-29(38)2)62-45(69)32-17-31(27-66(4)5)18-34(19-32)50(54,55)56)68-12-16-73-37(28-68)8-13-74-48-43(67-10-14-71-15-11-67)64-41(26-61-48)39-22-36(24-59-30(39)3)63-46(70)40-20-33(7-9-57-40)49(51,52)53/h7,9,17-26,37H,6,8,10-16,27-28H2,1-5H3,(H,62,69)(H,63,70)
InChIKeyBFTRIJAHFVDJSD-UHFFFAOYSA-N
MW1031.03 g/mol
LogP7.92
Rot. Bonds16

About N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 130425557) has the molecular formula C50H52F6N12O6 and a molecular weight of 1031.03 g/mol. Its IUPAC name is N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID130425557
Molecular FormulaC50H52F6N12O6
Molecular Weight1031.03 g/mol
Exact Mass1030.40
IUPAC NameN-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)nc1N1CCOC(CCOc2ncc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccn4)cnc3C)nc2N2CCOCC2)C1
InChIInChI=1S/C50H52F6N12O6/c1-6-72-47-44(65-42(25-60-47)38-21-35(23-58-29(38)2)62-45(69)32-17-31(27-66(4)5)18-34(19-32)50(54,55)56)68-12-16-73-37(28-68)8-13-74-48-43(67-10-14-71-15-11-67)64-41(26-61-48)39-22-36(24-59-30(39)3)63-46(70)40-20-33(7-9-57-40)49(51,52)53/h7,9,17-26,37H,6,8,10-16,27-28H2,1-5H3,(H,62,69)(H,63,70)
InChIKeyBFTRIJAHFVDJSD-UHFFFAOYSA-N
XLogP7.92
TPSA195.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.03
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 130425557) is N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)nc1N1CCOC(CCOc2ncc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccn4)cnc3C)nc2N2CCOCC2)C1.
What is the InChIKey of N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BFTRIJAHFVDJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F6N12O6/c1-6-72-47-44(65-42(25-60-47)38-21-35(23-58-29(38)2)62-45(69)32-17-31(27-66(4)5)18-34(19-32)50(54,55)56)68-12-16-73-37(28-68)8-13-74-48-43(67-10-14-71-15-11-67)64-41(26-61-48)39-22-36(24-59-30(39)3)63-46(70)40-20-33(7-9-57-40)49(51,52)53/h7,9,17-26,37H,6,8,10-16,27-28H2,1-5H3,(H,62,69)(H,63,70).
What are the key properties of N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1031.03 g/mol, XLogP of 7.92, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[2-[4-[6-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methyl-3-pyridinyl]-3-ethoxypyrazin-2-yl]morpholin-2-yl]ethoxy]-6-morpholin-4-ylpyrazin-2-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 130425557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).