(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one

C16H17F3N6O2 — CID 155760168

IUPAC(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILES[2H]C([2H])([2H])n1nc(C23C[C@@H]2COC3=O)cc1Nc1ncc(C(F)(F)F)c(NCC)n1
InChIInChI=1S/C16H17F3N6O2/c1-3-20-12-9(16(17,18)19)6-21-14(23-12)22-11-4-10(24-25(11)2)15-5-8(15)7-27-13(15)26/h4,6,8H,3,5,7H2,1-2H3,(H2,20,21,22,23)/t8-,15?/m1/s1/i2D3
InChIKeyUBODIAHOSAKGSZ-NBWFVEMDSA-N
MW385.36 g/mol
LogP2.22
Rot. Bonds6

About (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one

(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 155760168) has the molecular formula C16H17F3N6O2 and a molecular weight of 385.36 g/mol. Its IUPAC name is (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID155760168
Molecular FormulaC16H17F3N6O2
Molecular Weight385.36 g/mol
Exact Mass385.16
IUPAC Name(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILES[2H]C([2H])([2H])n1nc(C23C[C@@H]2COC3=O)cc1Nc1ncc(C(F)(F)F)c(NCC)n1
InChIInChI=1S/C16H17F3N6O2/c1-3-20-12-9(16(17,18)19)6-21-14(23-12)22-11-4-10(24-25(11)2)15-5-8(15)7-27-13(15)26/h4,6,8H,3,5,7H2,1-2H3,(H2,20,21,22,23)/t8-,15?/m1/s1/i2D3
InChIKeyUBODIAHOSAKGSZ-NBWFVEMDSA-N
XLogP2.22
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
CID 140825965
1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 162606335
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
2-N-(2-cyclopropyl-5-methylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165042689
CID 145419848
CID 145419848
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one
CID 71577905
2-N-[1-cyclopropyl-3-[1-(triazol-2-yl)cyclopropyl]pyrazol-5-yl]-4-N-(1,1,2,2,2-pentadeuterioethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 176936440
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
4-N-methyl-2-N-[1-methyl-3-(7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl)pyrazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135253692
N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584743
4-N-ethyl-2-N-(1-ethylsulfonyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093355

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 155760168) is (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one is [2H]C([2H])([2H])n1nc(C23C[C@@H]2COC3=O)cc1Nc1ncc(C(F)(F)F)c(NCC)n1.
What is the InChIKey of (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is UBODIAHOSAKGSZ-NBWFVEMDSA-N. The full InChI is InChI=1S/C16H17F3N6O2/c1-3-20-12-9(16(17,18)19)6-21-14(23-12)22-11-4-10(24-25(11)2)15-5-8(15)7-27-13(15)26/h4,6,8H,3,5,7H2,1-2H3,(H2,20,21,22,23)/t8-,15?/m1/s1/i2D3.
What are the key properties of (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 385.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 155760168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).