1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one

C20H27BF3N5O3 — CID 86684000

IUPAC1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2cc3n(n2)CCN(CC(F)(F)F)C3)c1=O
InChIInChI=1S/C20H27BF3N5O3/c1-18(2)19(3,4)32-21(31-18)13-8-15(17(30)27(5)10-13)25-16-9-14-11-28(12-20(22,23)24)6-7-29(14)26-16/h8-10H,6-7,11-12H2,1-5H3,(H,25,26)
InChIKeyKRFSTOGCEVTPOR-UHFFFAOYSA-N
MW453.27 g/mol
LogP2.00
Rot. Bonds4

About 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one (PubChem CID 86684000) has the molecular formula C20H27BF3N5O3 and a molecular weight of 453.27 g/mol. Its IUPAC name is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one
PubChem CID86684000
Molecular FormulaC20H27BF3N5O3
Molecular Weight453.27 g/mol
Exact Mass453.22
IUPAC Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2cc3n(n2)CCN(CC(F)(F)F)C3)c1=O
InChIInChI=1S/C20H27BF3N5O3/c1-18(2)19(3,4)32-21(31-18)13-8-15(17(30)27(5)10-13)25-16-9-14-11-28(12-20(22,23)24)6-7-29(14)26-16/h8-10H,6-7,11-12H2,1-5H3,(H,25,26)
InChIKeyKRFSTOGCEVTPOR-UHFFFAOYSA-N
XLogP2.00
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1-methyl-3-(5-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyridin-2(1H)-one
CID 86683998
5-Bromo-3-(5-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methylpyridin-2(1H)-one
CID 86684004
3-(5-(2,2-Difluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 86684006
5-bromo-3-[[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methylpyridin-2-one
CID 90136146
3-(5-Cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 58043835
5-Bromo-1-methyl-3-(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyridin-2(1H)-one
CID 58043884
5-Bromo-3-(5-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methylpyridin-2(1H)-one
CID 58043918
3-(5-acetyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-5-bromo-1-methylpyridin-2(1H)-one
CID 58044056
3-(1,5-Dimethyl-1H-pyrazol-3-ylamino)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 58044196
1-Methyl-3-(5-methyl-1H-pyrazol-3-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 67016430
3-(5-Acetyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 86683965
1-Methyl-3-(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 86683977

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one?
The IUPAC name of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one (CID 86684000) is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one?
The canonical SMILES for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2cc3n(n2)CCN(CC(F)(F)F)C3)c1=O.
What is the InChIKey of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one?
The InChIKey is KRFSTOGCEVTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BF3N5O3/c1-18(2)19(3,4)32-21(31-18)13-8-15(17(30)27(5)10-13)25-16-9-14-11-28(12-20(22,23)24)6-7-29(14)26-16/h8-10H,6-7,11-12H2,1-5H3,(H,25,26).
What are the key properties of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one?
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one has a molecular weight of 453.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[[5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]pyridin-2-one is sourced from PubChem (CID 86684000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).