[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

C35H42FN5O5S — CID 68546013

About [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 68546013) has the molecular formula C35H42FN5O5S and a molecular weight of 663.82 g/mol. Its IUPAC name is [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
• PubChem CID: 68546013
• Molecular Formula: C35H42FN5O5S
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.29
• IUPAC Name: [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
• SMILES: O=C(O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CN4CCSCC4)cc3CN3CCOCC3)c2)CC1
• InChI: InChI=1S/C35H42FN5O5S/c36-27-20-32(33(42)38-28-5-7-29(8-6-28)39-35(43)44)34(37-21-27)46-30-3-1-2-25(19-30)31-9-4-24(22-41-12-16-47-17-13-41)18-26(31)23-40-10-14-45-15-11-40/h1-4,9,18-21,28-29,39H,5-8,10-17,22-23H2,(H,38,42)(H,43,44)
• InChIKey: HCFTXWYEBYFSAL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?

The IUPAC name of [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 68546013) is [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CN4CCSCC4)cc3CN3CCOCC3)c2)CC1.

What is the InChIKey of [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?

The InChIKey is HCFTXWYEBYFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O5S/c36-27-20-32(33(42)38-28-5-7-29(8-6-28)39-35(43)44)34(37-21-27)46-30-3-1-2-25(19-30)31-9-4-24(22-41-12-16-47-17-13-41)18-26(31)23-40-10-14-45-15-11-40/h1-4,9,18-21,28-29,39H,5-8,10-17,22-23H2,(H,38,42)(H,43,44).

What are the key properties of [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?

[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 663.82 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68546013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).