5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide

C25H30BrFN4O3 — CID 135280499

IUPAC5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide
SMILESC=CC(=O)N1CCC(N(CC)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2F)C1
InChIInChI=1S/C25H30BrFN4O3/c1-6-21(32)30-9-8-17(13-30)31(7-2)23-16(5)18(11-20(26)22(23)27)24(33)28-12-19-14(3)10-15(4)29-25(19)34/h6,10-11,17H,1,7-9,12-13H2,2-5H3,(H,28,33)(H,29,34)
InChIKeyMMGKBALUHAPPEU-UHFFFAOYSA-N
MW533.44 g/mol
LogP3.74
Rot. Bonds7

About 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide (PubChem CID 135280499) has the molecular formula C25H30BrFN4O3 and a molecular weight of 533.44 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide
PubChem CID135280499
Molecular FormulaC25H30BrFN4O3
Molecular Weight533.44 g/mol
Exact Mass532.15
IUPAC Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide
SMILESC=CC(=O)N1CCC(N(CC)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2F)C1
InChIInChI=1S/C25H30BrFN4O3/c1-6-21(32)30-9-8-17(13-30)31(7-2)23-16(5)18(11-20(26)22(23)27)24(33)28-12-19-14(3)10-15(4)29-25(19)34/h6,10-11,17H,1,7-9,12-13H2,2-5H3,(H,28,33)(H,29,34)
InChIKeyMMGKBALUHAPPEU-UHFFFAOYSA-N
XLogP3.74
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide?
The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide (CID 135280499) is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide is C=CC(=O)N1CCC(N(CC)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2F)C1.
What is the InChIKey of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide?
The InChIKey is MMGKBALUHAPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN4O3/c1-6-21(32)30-9-8-17(13-30)31(7-2)23-16(5)18(11-20(26)22(23)27)24(33)28-12-19-14(3)10-15(4)29-25(19)34/h6,10-11,17H,1,7-9,12-13H2,2-5H3,(H,28,33)(H,29,34).
What are the key properties of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide?
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide has a molecular weight of 533.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 135280499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).