2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

C38H46FN7O4 — CID 59190488

IUPAC2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN(C)C)cc4CN4CCOCC4)c3)CC2)nn1C
InChIInChI=1S/C38H46FN7O4/c1-25-18-35(43-45(25)4)37(48)42-31-11-9-30(10-12-31)41-36(47)34-21-29(39)22-40-38(34)50-32-7-5-6-27(20-32)33-13-8-26(23-44(2)3)19-28(33)24-46-14-16-49-17-15-46/h5-8,13,18-22,30-31H,9-12,14-17,23-24H2,1-4H3,(H,41,47)(H,42,48)
InChIKeyZGNNQWKZCIEINY-UHFFFAOYSA-N
MW683.83 g/mol
LogP5.09
Rot. Bonds11

About 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 59190488) has the molecular formula C38H46FN7O4 and a molecular weight of 683.83 g/mol. Its IUPAC name is 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
PubChem CID59190488
Molecular FormulaC38H46FN7O4
Molecular Weight683.83 g/mol
Exact Mass683.36
IUPAC Name2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN(C)C)cc4CN4CCOCC4)c3)CC2)nn1C
InChIInChI=1S/C38H46FN7O4/c1-25-18-35(43-45(25)4)37(48)42-31-11-9-30(10-12-31)41-36(47)34-21-29(39)22-40-38(34)50-32-7-5-6-27(20-32)33-13-8-26(23-44(2)3)19-28(33)24-46-14-16-49-17-15-46/h5-8,13,18-22,30-31H,9-12,14-17,23-24H2,1-4H3,(H,41,47)(H,42,48)
InChIKeyZGNNQWKZCIEINY-UHFFFAOYSA-N
XLogP5.09
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 59190488) is 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN(C)C)cc4CN4CCOCC4)c3)CC2)nn1C.
What is the InChIKey of 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is ZGNNQWKZCIEINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN7O4/c1-25-18-35(43-45(25)4)37(48)42-31-11-9-30(10-12-31)41-36(47)34-21-29(39)22-40-38(34)50-32-7-5-6-27(20-32)33-13-8-26(23-44(2)3)19-28(33)24-46-14-16-49-17-15-46/h5-8,13,18-22,30-31H,9-12,14-17,23-24H2,1-4H3,(H,41,47)(H,42,48).
What are the key properties of 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 683.83 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 59190488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).