3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

C28H40F2N4O3 — CID 91259791

IUPAC3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILES[H]/N=C(/C1=C(C(C)C(C)C(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)CCN(C)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H40F2N4O3/c1-16(17(2)26(36)32-25(28(3,4)5)27(37)34-12-9-19(35)14-34)20-10-11-33(6)15-21(20)24(31)18-7-8-22(29)23(30)13-18/h7-8,13,16-17,19,25,31,35H,9-12,14-15H2,1-6H3,(H,32,36)/b31-24+
InChIKeySROSFGFIISKSEY-QFMPWRQOSA-N
MW518.65 g/mol
LogP3.36
Rot. Bonds7

About 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 91259791) has the molecular formula C28H40F2N4O3 and a molecular weight of 518.65 g/mol. Its IUPAC name is 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
PubChem CID91259791
Molecular FormulaC28H40F2N4O3
Molecular Weight518.65 g/mol
Exact Mass518.31
IUPAC Name3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILES[H]/N=C(/C1=C(C(C)C(C)C(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)CCN(C)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H40F2N4O3/c1-16(17(2)26(36)32-25(28(3,4)5)27(37)34-12-9-19(35)14-34)20-10-11-33(6)15-21(20)24(31)18-7-8-22(29)23(30)13-18/h7-8,13,16-17,19,25,31,35H,9-12,14-15H2,1-6H3,(H,32,36)/b31-24+
InChIKeySROSFGFIISKSEY-QFMPWRQOSA-N
XLogP3.36
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-[[(2S)-1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azanium
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The IUPAC name of 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 91259791) is 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The canonical SMILES for 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is [H]/N=C(/C1=C(C(C)C(C)C(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)CCN(C)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The InChIKey is SROSFGFIISKSEY-QFMPWRQOSA-N. The full InChI is InChI=1S/C28H40F2N4O3/c1-16(17(2)26(36)32-25(28(3,4)5)27(37)34-12-9-19(35)14-34)20-10-11-33(6)15-21(20)24(31)18-7-8-22(29)23(30)13-18/h7-8,13,16-17,19,25,31,35H,9-12,14-15H2,1-6H3,(H,32,36)/b31-24+.
What are the key properties of 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 518.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 91259791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).