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

C28H30FN3O5 — CID 68544421

IUPAC[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CCCO)cc3)c2)CC1
InChIInChI=1S/C28H30FN3O5/c29-21-16-25(26(34)31-22-10-12-23(13-11-22)32-28(35)36)27(30-17-21)37-24-5-1-4-20(15-24)19-8-6-18(7-9-19)3-2-14-33/h1,4-9,15-17,22-23,32-33H,2-3,10-14H2,(H,31,34)(H,35,36)
InChIKeyFJSLOHCRKHDJNT-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.91
Rot. Bonds9

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

[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 68544421) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID68544421
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CCCO)cc3)c2)CC1
InChIInChI=1S/C28H30FN3O5/c29-21-16-25(26(34)31-22-10-12-23(13-11-22)32-28(35)36)27(30-17-21)37-24-5-1-4-20(15-24)19-8-6-18(7-9-19)3-2-14-33/h1,4-9,15-17,22-23,32-33H,2-3,10-14H2,(H,31,34)(H,35,36)
InChIKeyFJSLOHCRKHDJNT-UHFFFAOYSA-N
XLogP4.91
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 68544421) is [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CCCO)cc3)c2)CC1.
What is the InChIKey of [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is FJSLOHCRKHDJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5/c29-21-16-25(26(34)31-22-10-12-23(13-11-22)32-28(35)36)27(30-17-21)37-24-5-1-4-20(15-24)19-8-6-18(7-9-19)3-2-14-33/h1,4-9,15-17,22-23,32-33H,2-3,10-14H2,(H,31,34)(H,35,36).
What are the key properties of [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 507.56 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68544421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).