2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C32H31FN4O7 — CID 142339414

IUPAC2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(C)=N/F)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC=O)cc1OC
InChIInChI=1S/C32H31FN4O7/c1-4-21-15-26(30(39)35-23-9-7-22(8-10-23)19(2)37-33)25(16-28(21)42-3)24-11-12-27(31(40)34-17-20-5-6-20)36-29(24)32(41)44-14-13-43-18-38/h4,7-12,15-16,18,20H,1,5-6,13-14,17H2,2-3H3,(H,34,40)(H,35,39)/b37-19+
InChIKeyYVUGNKJWZDJERX-SAEPALGJSA-N
MW602.62 g/mol
LogP4.82
Rot. Bonds14

About 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339414) has the molecular formula C32H31FN4O7 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339414
Molecular FormulaC32H31FN4O7
Molecular Weight602.62 g/mol
Exact Mass602.22
IUPAC Name2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(C)=N/F)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC=O)cc1OC
InChIInChI=1S/C32H31FN4O7/c1-4-21-15-26(30(39)35-23-9-7-22(8-10-23)19(2)37-33)25(16-28(21)42-3)24-11-12-27(31(40)34-17-20-5-6-20)36-29(24)32(41)44-14-13-43-18-38/h4,7-12,15-16,18,20H,1,5-6,13-14,17H2,2-3H3,(H,34,40)(H,35,39)/b37-19+
InChIKeyYVUGNKJWZDJERX-SAEPALGJSA-N
XLogP4.82
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339414) is 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(/C(C)=N/F)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC=O)cc1OC.
What is the InChIKey of 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is YVUGNKJWZDJERX-SAEPALGJSA-N. The full InChI is InChI=1S/C32H31FN4O7/c1-4-21-15-26(30(39)35-23-9-7-22(8-10-23)19(2)37-33)25(16-28(21)42-3)24-11-12-27(31(40)34-17-20-5-6-20)36-29(24)32(41)44-14-13-43-18-38/h4,7-12,15-16,18,20H,1,5-6,13-14,17H2,2-3H3,(H,34,40)(H,35,39)/b37-19+.
What are the key properties of 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 602.62 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).