2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide

C44H53FN6O5 — CID 59190451

IUPAC2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIInChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35?,36?
InChIKeyJHTLYFBBYQROBV-GYYWURLJSA-N
MW764.94 g/mol
LogP6.18
Rot. Bonds11

About 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide

2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59190451) has the molecular formula C44H53FN6O5 and a molecular weight of 764.94 g/mol. Its IUPAC name is 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID59190451
Molecular FormulaC44H53FN6O5
Molecular Weight764.94 g/mol
Exact Mass764.41
IUPAC Name2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIInChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35?,36?
InChIKeyJHTLYFBBYQROBV-GYYWURLJSA-N
XLogP6.18
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 59190451) is 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide is Cc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1.
What is the InChIKey of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is JHTLYFBBYQROBV-GYYWURLJSA-N. The full InChI is InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35?,36?.
What are the key properties of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 764.94 g/mol, XLogP of 6.18, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59190451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).