(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C19H27F3N6O2 — CID 155841962

IUPAC(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.C2HF3O2/c1-5-13-9-18-17(19-10-13)23-7-6-15(21(2)3)16(23)8-14-11-20-22(4)12-14;3-2(4,5)1(6)7/h9-12,15-16H,5-8H2,1-4H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyUERXHUFGDVQNHY-RCPFAERMSA-N
MW428.46 g/mol
LogP2.16
Rot. Bonds5

About (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841962) has the molecular formula C19H27F3N6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155841962
Molecular FormulaC19H27F3N6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.C2HF3O2/c1-5-13-9-18-17(19-10-13)23-7-6-15(21(2)3)16(23)8-14-11-20-22(4)12-14;3-2(4,5)1(6)7/h9-12,15-16H,5-8H2,1-4H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyUERXHUFGDVQNHY-RCPFAERMSA-N
XLogP2.16
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
CID 97471022
(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97470964
4-[(2R,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
CID 125185191
4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 127022555
4-[(2R,3S)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
CID 125185192
(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823437
(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 155831482
(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832555
(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 155834322
4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155840545
4-Methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155844333
4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155851294

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 155841962) is (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UERXHUFGDVQNHY-RCPFAERMSA-N. The full InChI is InChI=1S/C17H26N6.C2HF3O2/c1-5-13-9-18-17(19-10-13)23-7-6-15(21(2)3)16(23)8-14-11-20-22(4)12-14;3-2(4,5)1(6)7/h9-12,15-16H,5-8H2,1-4H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 428.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).