5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one

C25H34F2N2O2 — CID 155369948

IUPAC5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one
SMILESCCCC(C)(C)c1ccc(=O)n(CC2CC2c2cc(C(C)(C)C)cn(C(F)F)c2=O)c1
InChIInChI=1S/C25H34F2N2O2/c1-7-10-25(5,6)17-8-9-21(30)28(14-17)13-16-11-19(16)20-12-18(24(2,3)4)15-29(22(20)31)23(26)27/h8-9,12,14-16,19,23H,7,10-11,13H2,1-6H3
InChIKeyMSJCTRBBQKKNAK-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.58
Rot. Bonds7

About 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one

5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one (PubChem CID 155369948) has the molecular formula C25H34F2N2O2 and a molecular weight of 432.56 g/mol. Its IUPAC name is 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one
PubChem CID155369948
Molecular FormulaC25H34F2N2O2
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one
SMILESCCCC(C)(C)c1ccc(=O)n(CC2CC2c2cc(C(C)(C)C)cn(C(F)F)c2=O)c1
InChIInChI=1S/C25H34F2N2O2/c1-7-10-25(5,6)17-8-9-21(30)28(14-17)13-16-11-19(16)20-12-18(24(2,3)4)15-29(22(20)31)23(26)27/h8-9,12,14-16,19,23H,7,10-11,13H2,1-6H3
InChIKeyMSJCTRBBQKKNAK-UHFFFAOYSA-N
XLogP5.58
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one?
The IUPAC name of 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one (CID 155369948) is 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one.
What is the SMILES notation for 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one?
The canonical SMILES for 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one is CCCC(C)(C)c1ccc(=O)n(CC2CC2c2cc(C(C)(C)C)cn(C(F)F)c2=O)c1.
What is the InChIKey of 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one?
The InChIKey is MSJCTRBBQKKNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O2/c1-7-10-25(5,6)17-8-9-21(30)28(14-17)13-16-11-19(16)20-12-18(24(2,3)4)15-29(22(20)31)23(26)27/h8-9,12,14-16,19,23H,7,10-11,13H2,1-6H3.
What are the key properties of 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one?
5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one has a molecular weight of 432.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(difluoromethyl)-3-[2-[[5-(2-methylpentan-2-yl)-2-oxo-1-pyridinyl]methyl]cyclopropyl]pyridin-2-one is sourced from PubChem (CID 155369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).