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

C38H41FN4O6 — CID 90643908

IUPAC5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
SMILESCc1cccc(O)c1C(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1
InChIInChI=1S/C38H41FN4O6/c1-24-5-2-8-34(45)35(24)37(47)42-29-11-9-28(10-12-29)41-36(46)33-21-27(39)22-40-38(33)49-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-48-18-16-43/h2-3,5-8,13-14,19-22,28-29,44-45H,4,9-12,15-18,23H2,1H3,(H,41,46)(H,42,47)
InChIKeyQRWJVFRGMXXWEH-UHFFFAOYSA-N
MW668.77 g/mol
LogP6.09
Rot. Bonds9

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

5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 90643908) has the molecular formula C38H41FN4O6 and a molecular weight of 668.77 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
PubChem CID90643908
Molecular FormulaC38H41FN4O6
Molecular Weight668.77 g/mol
Exact Mass668.30
IUPAC Name5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
SMILESCc1cccc(O)c1C(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1
InChIInChI=1S/C38H41FN4O6/c1-24-5-2-8-34(45)35(24)37(47)42-29-11-9-28(10-12-29)41-36(46)33-21-27(39)22-40-38(33)49-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-48-18-16-43/h2-3,5-8,13-14,19-22,28-29,44-45H,4,9-12,15-18,23H2,1H3,(H,41,46)(H,42,47)
InChIKeyQRWJVFRGMXXWEH-UHFFFAOYSA-N
XLogP6.09
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide (CID 90643908) is 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide is Cc1cccc(O)c1C(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1.
What is the InChIKey of 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is QRWJVFRGMXXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN4O6/c1-24-5-2-8-34(45)35(24)37(47)42-29-11-9-28(10-12-29)41-36(46)33-21-27(39)22-40-38(33)49-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-48-18-16-43/h2-3,5-8,13-14,19-22,28-29,44-45H,4,9-12,15-18,23H2,1H3,(H,41,46)(H,42,47).
What are the key properties of 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 668.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 90643908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).