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

C29H29F2N3O5 — CID 175462097

IUPAC2-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
SMILESC=C[C@H](C)NC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C=CCCO
InChIInChI=1S/C29H29F2N3O5/c1-3-19(2)33-29(38)25-27(39-18-20-9-5-4-6-10-20)26(36)23(17-34(25)13-7-8-14-35)28(37)32-16-21-11-12-22(30)15-24(21)31/h3-7,9-13,15,17,19,35H,1,8,14,16,18H2,2H3,(H,32,37)(H,33,38)/t19-/m0/s1
InChIKeyGGAMPPFHKYOADR-IBGZPJMESA-N
MW537.56 g/mol
LogP3.79
Rot. Bonds12

About 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

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 (PubChem CID 175462097) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID175462097
Molecular FormulaC29H29F2N3O5
Molecular Weight537.56 g/mol
Exact Mass537.21
IUPAC Name2-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
SMILESC=C[C@H](C)NC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C=CCCO
InChIInChI=1S/C29H29F2N3O5/c1-3-19(2)33-29(38)25-27(39-18-20-9-5-4-6-10-20)26(36)23(17-34(25)13-7-8-14-35)28(37)32-16-21-11-12-22(30)15-24(21)31/h3-7,9-13,15,17,19,35H,1,8,14,16,18H2,2H3,(H,32,37)(H,33,38)/t19-/m0/s1
InChIKeyGGAMPPFHKYOADR-IBGZPJMESA-N
XLogP3.79
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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-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
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
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
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
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
N-[(2,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)-4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426985
(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H](C)NC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C=CCCO.
What is the InChIKey of 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?
The InChIKey is GGAMPPFHKYOADR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-3-19(2)33-29(38)25-27(39-18-20-9-5-4-6-10-20)26(36)23(17-34(25)13-7-8-14-35)28(37)32-16-21-11-12-22(30)15-24(21)31/h3-7,9-13,15,17,19,35H,1,8,14,16,18H2,2H3,(H,32,37)(H,33,38)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.56 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175462097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).