7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one

C21H23F3N4O — CID 137407603

IUPAC7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one
SMILESCc1cc(C(F)F)ncc1N1CC2(CC(c3cccc(F)c3)(N(C)C)C2)NC1=O
InChIInChI=1S/C21H23F3N4O/c1-13-7-16(18(23)24)25-9-17(13)28-12-20(26-19(28)29)10-21(11-20,27(2)3)14-5-4-6-15(22)8-14/h4-9,18H,10-12H2,1-3H3,(H,26,29)
InChIKeyDJIFEKNVZXYPJL-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.99
Rot. Bonds4

About 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one

7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407603) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407603
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one
SMILESCc1cc(C(F)F)ncc1N1CC2(CC(c3cccc(F)c3)(N(C)C)C2)NC1=O
InChIInChI=1S/C21H23F3N4O/c1-13-7-16(18(23)24)25-9-17(13)28-12-20(26-19(28)29)10-21(11-20,27(2)3)14-5-4-6-15(22)8-14/h4-9,18H,10-12H2,1-3H3,(H,26,29)
InChIKeyDJIFEKNVZXYPJL-UHFFFAOYSA-N
XLogP3.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one (CID 137407603) is 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one is Cc1cc(C(F)F)ncc1N1CC2(CC(c3cccc(F)c3)(N(C)C)C2)NC1=O.
What is the InChIKey of 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is DJIFEKNVZXYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-13-7-16(18(23)24)25-9-17(13)28-12-20(26-19(28)29)10-21(11-20,27(2)3)14-5-4-6-15(22)8-14/h4-9,18H,10-12H2,1-3H3,(H,26,29).
What are the key properties of 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one?
7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 404.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).