N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine

C22H24F4N6 — CID 143813134

IUPACN-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine
SMILESCCC1C[C@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1
InChIInChI=1S/C22H24F4N6/c1-2-18-8-19(10-28-18)32(21-29-11-20(12-30-21)31-4-3-27-14-31)13-16-5-15(9-23)6-17(7-16)22(24,25)26/h3-7,11-12,14,18-19,28H,2,8-10,13H2,1H3/t18?,19-/m0/s1
InChIKeyQQENBBZYOKHXIJ-GGYWPGCISA-N
MW448.47 g/mol
LogP4.30
Rot. Bonds7

About N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine

N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine (PubChem CID 143813134) has the molecular formula C22H24F4N6 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine
PubChem CID143813134
Molecular FormulaC22H24F4N6
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC NameN-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine
SMILESCCC1C[C@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1
InChIInChI=1S/C22H24F4N6/c1-2-18-8-19(10-28-18)32(21-29-11-20(12-30-21)31-4-3-27-14-31)13-16-5-15(9-23)6-17(7-16)22(24,25)26/h3-7,11-12,14,18-19,28H,2,8-10,13H2,1H3/t18?,19-/m0/s1
InChIKeyQQENBBZYOKHXIJ-GGYWPGCISA-N
XLogP4.30
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614380
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 74081722
1-[3-ethyl-5-(trifluoromethyl)phenyl]imidazole
CID 71073153
2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
CID 151091940
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
CID 143612405
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
CID 151361033
N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 143813206
ethyl (2R,4S)-4-[[5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
CID 70864532
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485149
[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
CID 162554890
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(2-methyl-3,4-dihydro-2H-pyrrol-4-yl)pyrimidin-2-amine
CID 89174484

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine?
The IUPAC name of N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine (CID 143813134) is N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine is CCC1C[C@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1.
What is the InChIKey of N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine?
The InChIKey is QQENBBZYOKHXIJ-GGYWPGCISA-N. The full InChI is InChI=1S/C22H24F4N6/c1-2-18-8-19(10-28-18)32(21-29-11-20(12-30-21)31-4-3-27-14-31)13-16-5-15(9-23)6-17(7-16)22(24,25)26/h3-7,11-12,14,18-19,28H,2,8-10,13H2,1H3/t18?,19-/m0/s1.
What are the key properties of N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine?
N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine has a molecular weight of 448.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 143813134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).