methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C26H25F2N3O5 — CID 164590656

IUPACmethyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESC=CC(C)Nn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H25F2N3O5/c1-4-16(2)30-31-14-20(25(33)29-13-18-10-11-19(27)12-21(18)28)23(32)24(22(31)26(34)35-3)36-15-17-8-6-5-7-9-17/h4-12,14,16,30H,1,13,15H2,2-3H3,(H,29,33)
InChIKeyHFWGOMMCRGKPAR-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.54
Rot. Bonds10

About methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 164590656) has the molecular formula C26H25F2N3O5 and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
PubChem CID164590656
Molecular FormulaC26H25F2N3O5
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Namemethyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESC=CC(C)Nn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H25F2N3O5/c1-4-16(2)30-31-14-20(25(33)29-13-18-10-11-19(27)12-21(18)28)23(32)24(22(31)26(34)35-3)36-15-17-8-6-5-7-9-17/h4-12,14,16,30H,1,13,15H2,2-3H3,(H,29,33)
InChIKeyHFWGOMMCRGKPAR-UHFFFAOYSA-N
XLogP3.54
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 164590637
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
2-N-[(2S)-but-3-en-2-yl]-5-N-[(2,4-difluorophenyl)methyl]-1-(4-hydroxybut-1-enyl)-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide
CID 175462097
1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide
CID 175462116
2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
CID 175462067
1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 164590529
5-N-[(2,4-difluorophenyl)methyl]-2-N-methyl-1-(1-methyl-3-oxocyclobutyl)-4-oxo-3-phenylmethoxy-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 134377572
tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
CID 152874952
methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 175462070
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate
CID 175462132
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326

Frequently Asked Questions

What is the IUPAC name of methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 164590656) is methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is C=CC(C)Nn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is HFWGOMMCRGKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5/c1-4-16(2)30-31-14-20(25(33)29-13-18-10-11-19(27)12-21(18)28)23(32)24(22(31)26(34)35-3)36-15-17-8-6-5-7-9-17/h4-12,14,16,30H,1,13,15H2,2-3H3,(H,29,33).
What are the key properties of methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 164590656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).