(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

C19H27F3N4O — CID 170631987

IUPAC(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESC[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1ccnc(C(F)(F)F)n1)C(C)(C)C)C2(C)C
InChIInChI=1S/C19H27F3N4O/c1-10-13-11(18(13,5)6)9-26(10)15(27)14(17(2,3)4)24-12-7-8-23-16(25-12)19(20,21)22/h7-8,10-11,13-14H,9H2,1-6H3,(H,23,24,25)/t10-,11+,13-,14-/m1/s1
InChIKeyLIXQCTGEZKWWND-ZMJPVWNMSA-N
MW384.45 g/mol
LogP3.82
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (PubChem CID 170631987) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
PubChem CID170631987
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESC[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1ccnc(C(F)(F)F)n1)C(C)(C)C)C2(C)C
InChIInChI=1S/C19H27F3N4O/c1-10-13-11(18(13,5)6)9-26(10)15(27)14(17(2,3)4)24-12-7-8-23-16(25-12)19(20,21)22/h7-8,10-11,13-14H,9H2,1-6H3,(H,23,24,25)/t10-,11+,13-,14-/m1/s1
InChIKeyLIXQCTGEZKWWND-ZMJPVWNMSA-N
XLogP3.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one with MolForge

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Related Compounds

N-[2-(pyrimidin-2-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 53501242
1-N-cyclopropyl-4-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-1,4-dicarboxamide
CID 53501342
N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-methyl-4-pyrimidinyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide
CID 72846165
N-[rel-(3R,4S)-4-isopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-2-methyl-4-pyrimidinamine dihydrochloride
CID 72849948
N-cyclopentyl-3-{rel-(3S,4R)-3-cyclopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}propanamide dihydrochloride
CID 72867346
N-[rel-(3R,4S)-1-(2,5-dimethyl-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-4,4,4-trifluorobutanamide hydrochloride
CID 72872037
4-({rel-(3R,4S)-3-[(2-amino-4-pyrimidinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}carbonyl)tetrahydro-2H-pyran-4-carbonitrile hydrochloride
CID 72878712
N-[1-(cyclopentylcarbonyl)piperidin-4-yl]pyrimidin-4-amine
CID 72888219
1-(3-{rel-(3S,4R)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-3-oxopropyl)-2-pyrrolidinone hydrochloride
CID 72910944
1-(2-{rel-(3S,4R)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-2-oxoethyl)-2-pyrrolidinone hydrochloride
CID 72921591
2-{rel-(3R,4S)-3-[(2-amino-4-pyrimidinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-N-cyclohexylacetamide dihydrochloride
CID 72937106
4-(2-Tert-butylpyrimidin-4-yl)-3-ethylpiperazin-2-one
CID 75379311

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (CID 170631987) is (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is C[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1ccnc(C(F)(F)F)n1)C(C)(C)C)C2(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The InChIKey is LIXQCTGEZKWWND-ZMJPVWNMSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-10-13-11(18(13,5)6)9-26(10)15(27)14(17(2,3)4)24-12-7-8-23-16(25-12)19(20,21)22/h7-8,10-11,13-14H,9H2,1-6H3,(H,23,24,25)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one has a molecular weight of 384.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is sourced from PubChem (CID 170631987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).