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

C17H22F4N6O2 — CID 155834322

IUPAC(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(c2ncc(F)cn2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN6.C2HF3O2/c1-20(2)13-4-5-22(15-17-8-12(16)9-18-15)14(13)6-11-7-19-21(3)10-11;3-2(4,5)1(6)7/h7-10,13-14H,4-6H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyVPCQXGWWASFNFN-DFQHDRSWSA-N
MW418.40 g/mol
LogP1.73
Rot. Bonds4

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

(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155834322) has the molecular formula C17H22F4N6O2 and a molecular weight of 418.40 g/mol. Its IUPAC name is (2S,3R)-1-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155834322
Molecular FormulaC17H22F4N6O2
Molecular Weight418.40 g/mol
Exact Mass418.17
IUPAC Name(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(c2ncc(F)cn2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN6.C2HF3O2/c1-20(2)13-4-5-22(15-17-8-12(16)9-18-15)14(13)6-11-7-19-21(3)10-11;3-2(4,5)1(6)7/h7-10,13-14H,4-6H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyVPCQXGWWASFNFN-DFQHDRSWSA-N
XLogP1.73
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-(5-fluoropyrimidin-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
6,6-Difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743282
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,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
4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155840545
(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
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-fluoropyrimidin-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-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 155834322) is (2S,3R)-1-(5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CCN(c2ncc(F)cn2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VPCQXGWWASFNFN-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H21FN6.C2HF3O2/c1-20(2)13-4-5-22(15-17-8-12(16)9-18-15)14(13)6-11-7-19-21(3)10-11;3-2(4,5)1(6)7/h7-10,13-14H,4-6H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 418.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).