5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

C37H40FN5O5 — CID 59190515

IUPAC5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)n1
InChIInChI=1S/C37H40FN5O5/c1-24-5-2-8-34(40-24)36(46)42-29-11-9-28(10-12-29)41-35(45)33-21-27(38)22-39-37(33)48-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-47-18-16-43/h2-3,5-8,13-14,19-22,28-29,44H,4,9-12,15-18,23H2,1H3,(H,41,45)(H,42,46)
InChIKeyCBTXIBGWNHIYEA-UHFFFAOYSA-N
MW653.76 g/mol
LogP5.78
Rot. Bonds9

About 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59190515) has the molecular formula C37H40FN5O5 and a molecular weight of 653.76 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID59190515
Molecular FormulaC37H40FN5O5
Molecular Weight653.76 g/mol
Exact Mass653.30
IUPAC Name5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)n1
InChIInChI=1S/C37H40FN5O5/c1-24-5-2-8-34(40-24)36(46)42-29-11-9-28(10-12-29)41-35(45)33-21-27(38)22-39-37(33)48-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-47-18-16-43/h2-3,5-8,13-14,19-22,28-29,44H,4,9-12,15-18,23H2,1H3,(H,41,45)(H,42,46)
InChIKeyCBTXIBGWNHIYEA-UHFFFAOYSA-N
XLogP5.78
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 59190515) is 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is Cc1cccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)n1.
What is the InChIKey of 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is CBTXIBGWNHIYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O5/c1-24-5-2-8-34(40-24)36(46)42-29-11-9-28(10-12-29)41-35(45)33-21-27(38)22-39-37(33)48-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-47-18-16-43/h2-3,5-8,13-14,19-22,28-29,44H,4,9-12,15-18,23H2,1H3,(H,41,45)(H,42,46).
What are the key properties of 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 653.76 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59190515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).