2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide

C34H23ClFN3O5 — CID 142491733

IUPAC2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
SMILESCOc1ccc(C2C(C#N)=C(NC(=O)Cc3cccc(Cl)c3)Oc3c2c(=O)oc2ccccc32)cc1-c1cnc(F)c(C)c1
InChIInChI=1S/C34H23ClFN3O5/c1-18-12-21(17-38-32(18)36)24-15-20(10-11-26(24)42-2)29-25(16-37)33(39-28(40)14-19-6-5-7-22(35)13-19)44-31-23-8-3-4-9-27(23)43-34(41)30(29)31/h3-13,15,17,29H,14H2,1-2H3,(H,39,40)
InChIKeyLUVMUGONNFUCRI-UHFFFAOYSA-N
MW608.03 g/mol
LogP6.58
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide

2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide (PubChem CID 142491733) has the molecular formula C34H23ClFN3O5 and a molecular weight of 608.03 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
PubChem CID142491733
Molecular FormulaC34H23ClFN3O5
Molecular Weight608.03 g/mol
Exact Mass607.13
IUPAC Name2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
SMILESCOc1ccc(C2C(C#N)=C(NC(=O)Cc3cccc(Cl)c3)Oc3c2c(=O)oc2ccccc32)cc1-c1cnc(F)c(C)c1
InChIInChI=1S/C34H23ClFN3O5/c1-18-12-21(17-38-32(18)36)24-15-20(10-11-26(24)42-2)29-25(16-37)33(39-28(40)14-19-6-5-7-22(35)13-19)44-31-23-8-3-4-9-27(23)43-34(41)30(29)31/h3-13,15,17,29H,14H2,1-2H3,(H,39,40)
InChIKeyLUVMUGONNFUCRI-UHFFFAOYSA-N
XLogP6.58
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.03
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide (CID 142491733) is 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide is COc1ccc(C2C(C#N)=C(NC(=O)Cc3cccc(Cl)c3)Oc3c2c(=O)oc2ccccc32)cc1-c1cnc(F)c(C)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
The InChIKey is LUVMUGONNFUCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClFN3O5/c1-18-12-21(17-38-32(18)36)24-15-20(10-11-26(24)42-2)29-25(16-37)33(39-28(40)14-19-6-5-7-22(35)13-19)44-31-23-8-3-4-9-27(23)43-34(41)30(29)31/h3-13,15,17,29H,14H2,1-2H3,(H,39,40).
What are the key properties of 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide has a molecular weight of 608.03 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[3-cyano-4-[3-(6-fluoro-5-methyl-3-pyridinyl)-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide is sourced from PubChem (CID 142491733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).