[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid

C35H34FN5O6 — CID 22448850

IUPAC[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid
SMILESCN(CCOC1CCCCO1)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C35H34FN5O6/c1-40(16-18-47-34-7-2-3-17-46-34)31-21-30(39-35(44)45)29(20-25(31)11-8-24-9-12-27(36)13-10-24)38-33(43)22-32(42)26-5-4-6-28(19-26)41-15-14-37-23-41/h4-6,9-10,12-15,19-21,23,34,39H,2-3,7,16-18,22H2,1H3,(H,38,43)(H,44,45)
InChIKeyWCRFUTOKESJZMT-UHFFFAOYSA-N
MW639.68 g/mol
LogP5.69
Rot. Bonds11

About [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid

[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid (PubChem CID 22448850) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid
PubChem CID22448850
Molecular FormulaC35H34FN5O6
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Name[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid
SMILESCN(CCOC1CCCCO1)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C35H34FN5O6/c1-40(16-18-47-34-7-2-3-17-46-34)31-21-30(39-35(44)45)29(20-25(31)11-8-24-9-12-27(36)13-10-24)38-33(43)22-32(42)26-5-4-6-28(19-26)41-15-14-37-23-41/h4-6,9-10,12-15,19-21,23,34,39H,2-3,7,16-18,22H2,1H3,(H,38,43)(H,44,45)
InChIKeyWCRFUTOKESJZMT-UHFFFAOYSA-N
XLogP5.69
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid?
The IUPAC name of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid (CID 22448850) is [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid is CN(CCOC1CCCCO1)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccc(F)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid?
The InChIKey is WCRFUTOKESJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O6/c1-40(16-18-47-34-7-2-3-17-46-34)31-21-30(39-35(44)45)29(20-25(31)11-8-24-9-12-27(36)13-10-24)38-33(43)22-32(42)26-5-4-6-28(19-26)41-15-14-37-23-41/h4-6,9-10,12-15,19-21,23,34,39H,2-3,7,16-18,22H2,1H3,(H,38,43)(H,44,45).
What are the key properties of [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid?
[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid has a molecular weight of 639.68 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22448850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).