[5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid

C20H23ClFN3O4 — CID 118420174

IUPAC[5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCC(=O)Nc1cc(-c2cc(F)c(OCC(C)CC(C)NC(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(6-12(2)24-20(27)28)10-29-19-16(21)7-15(8-17(19)22)14-4-5-23-18(9-14)25-13(3)26/h4-5,7-9,11-12,24H,6,10H2,1-3H3,(H,27,28)(H,23,25,26)
InChIKeyOOROZVNLIVBSTA-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.56
Rot. Bonds8

About [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid

[5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid (PubChem CID 118420174) has the molecular formula C20H23ClFN3O4 and a molecular weight of 423.87 g/mol. Its IUPAC name is [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
PubChem CID118420174
Molecular FormulaC20H23ClFN3O4
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name[5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCC(=O)Nc1cc(-c2cc(F)c(OCC(C)CC(C)NC(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(6-12(2)24-20(27)28)10-29-19-16(21)7-15(8-17(19)22)14-4-5-23-18(9-14)25-13(3)26/h4-5,7-9,11-12,24H,6,10H2,1-3H3,(H,27,28)(H,23,25,26)
InChIKeyOOROZVNLIVBSTA-UHFFFAOYSA-N
XLogP4.56
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid with MolForge

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Related Compounds

1-(5-Chloropyridin-2-yl)-3-[2-(3-ethoxy-2,6-difluorophenyl)cyclopropyl]urea
CID 468174
US10155760, Example 12
CID 118420154
US10155760, Example 27
CID 118420285
US9902722, Example 8
CID 118420290
US10155760, Example 1
CID 118420330
US10155760, Example 28
CID 118429921
3-[2-(2-Chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)urea
CID 5327753
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]-2-pyridinyl]carbamate
CID 168278250
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]phenyl]-2-pyridinyl]acetamide
CID 168286154
1-[(1R,2R)-2-(2-chloro-3-ethoxy-6-fluoro-phenyl)cyclopropyl]-3-(5-chloro-2-pyridyl)urea
CID 469282
1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea
CID 469283
US10155760, Example 10
CID 118420291

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid (CID 118420174) is [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid is CC(=O)Nc1cc(-c2cc(F)c(OCC(C)CC(C)NC(=O)O)c(Cl)c2)ccn1.
What is the InChIKey of [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The InChIKey is OOROZVNLIVBSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4/c1-11(6-12(2)24-20(27)28)10-29-19-16(21)7-15(8-17(19)22)14-4-5-23-18(9-14)25-13(3)26/h4-5,7-9,11-12,24H,6,10H2,1-3H3,(H,27,28)(H,23,25,26).
What are the key properties of [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
[5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid has a molecular weight of 423.87 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118420174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).