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

C25H23F2N3O5 — CID 164590637

IUPAC1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
SMILESC=CC(C)Nn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C25H23F2N3O5/c1-3-15(2)29-30-13-19(24(32)28-12-17-9-10-18(26)11-20(17)27)22(31)23(21(30)25(33)34)35-14-16-7-5-4-6-8-16/h3-11,13,15,29H,1,12,14H2,2H3,(H,28,32)(H,33,34)
InChIKeyPMDUSPGXPUTVFH-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.45
Rot. Bonds10

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

1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid (PubChem CID 164590637) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
PubChem CID164590637
Molecular FormulaC25H23F2N3O5
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
SMILESC=CC(C)Nn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C25H23F2N3O5/c1-3-15(2)29-30-13-19(24(32)28-12-17-9-10-18(26)11-20(17)27)22(31)23(21(30)25(33)34)35-14-16-7-5-4-6-8-16/h3-11,13,15,29H,1,12,14H2,2H3,(H,28,32)(H,33,34)
InChIKeyPMDUSPGXPUTVFH-UHFFFAOYSA-N
XLogP3.45
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 164590656
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
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
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
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
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
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
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
The IUPAC name of 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid (CID 164590637) is 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid.
What is the SMILES notation for 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
The canonical SMILES for 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid is C=CC(C)Nn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
The InChIKey is PMDUSPGXPUTVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c1-3-15(2)29-30-13-19(24(32)28-12-17-9-10-18(26)11-20(17)27)22(31)23(21(30)25(33)34)35-14-16-7-5-4-6-8-16/h3-11,13,15,29H,1,12,14H2,2H3,(H,28,32)(H,33,34).
What are the key properties of 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid has a molecular weight of 483.47 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 164590637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).