[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone

C16H20F2N4O — CID 139021961

IUPAC[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone
SMILESO=C(c1cc(N2CCCCC2)ncn1)N1CC2CC2(C(F)F)C1
InChIInChI=1S/C16H20F2N4O/c17-15(18)16-7-11(16)8-22(9-16)14(23)12-6-13(20-10-19-12)21-4-2-1-3-5-21/h6,10-11,15H,1-5,7-9H2
InChIKeyNKKLWYOEDUCQNH-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.19
Rot. Bonds3

About [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone

[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone (PubChem CID 139021961) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone
PubChem CID139021961
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone
SMILESO=C(c1cc(N2CCCCC2)ncn1)N1CC2CC2(C(F)F)C1
InChIInChI=1S/C16H20F2N4O/c17-15(18)16-7-11(16)8-22(9-16)14(23)12-6-13(20-10-19-12)21-4-2-1-3-5-21/h6,10-11,15H,1-5,7-9H2
InChIKeyNKKLWYOEDUCQNH-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(piperidin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 91628643
[2-(4-Methylpiperidin-1-yl)pyrimidin-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 50831570
[(1S)-2-methyl-9-(pyrimidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-yl]-pyrrolidin-1-ylmethanone
CID 164639536
Pyrimidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 126809974
6-(4,4-difluoropiperidine-1-carbonyl)-N,N-dimethylpyrimidin-4-amine
CID 126857132
3-{4-[Cyclopropyl(6-methylpyrimidin-4-yl)amino]piperidin-1-yl}-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 126890667
1-[2-(4-{Cyclopropyl[6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-1-yl)ethyl]pyrrolidin-2-one
CID 126890996
3-(4-{Cyclopropyl[6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-1-yl)-1-(propan-2-yl)pyrrolidin-2-one
CID 126891000
1-Cyclopropyl-3-(4-{cyclopropyl[6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-1-yl)pyrrolidin-2-one
CID 126891006
3-(4-{Cyclopropyl[6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-1-yl)-1-methylpyrrolidin-2-one
CID 126891007
(5S)-2-(cyclopropylmethyl)-7,7-difluoro-9-(pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 129540200
(5R)-2-(cyclopropylmethyl)-7,7-difluoro-9-(pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 129540201

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone?
The IUPAC name of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone (CID 139021961) is [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone is O=C(c1cc(N2CCCCC2)ncn1)N1CC2CC2(C(F)F)C1.
What is the InChIKey of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone?
The InChIKey is NKKLWYOEDUCQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O/c17-15(18)16-7-11(16)8-22(9-16)14(23)12-6-13(20-10-19-12)21-4-2-1-3-5-21/h6,10-11,15H,1-5,7-9H2.
What are the key properties of [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone?
[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone has a molecular weight of 322.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(6-piperidin-1-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 139021961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).