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

C21H32F6N4O5 — CID 155823966

IUPAC(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(CC2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-19(2)16-4-7-21(13-14-5-8-22-9-6-14)17(16)10-15-11-18-20(3)12-15;2*3-2(4,5)1(6)7/h11-12,14,16-17H,4-10,13H2,1-3H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyFADJAHKSMLHOFG-LWPKXAGOSA-N
MW534.50 g/mol
LogP2.66
Rot. Bonds5

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

(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823966) has the molecular formula C21H32F6N4O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823966
Molecular FormulaC21H32F6N4O5
Molecular Weight534.50 g/mol
Exact Mass534.23
IUPAC Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(CC2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-19(2)16-4-7-21(13-14-5-8-22-9-6-14)17(16)10-15-11-18-20(3)12-15;2*3-2(4,5)1(6)7/h11-12,14,16-17H,4-10,13H2,1-3H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyFADJAHKSMLHOFG-LWPKXAGOSA-N
XLogP2.66
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 127022310
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
CID 127022353
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
CID 127022354
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine;tris(2,2,2-trifluoroacetic acid)
CID 127022356
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022630
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 127022866
4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155826774
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826796
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155829255
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832999
8-(2-Methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155838392
(2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839133

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155823966) is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(CC2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FADJAHKSMLHOFG-LWPKXAGOSA-N. The full InChI is InChI=1S/C17H30N4O.2C2HF3O2/c1-19(2)16-4-7-21(13-14-5-8-22-9-6-14)17(16)10-15-11-18-20(3)12-15;2*3-2(4,5)1(6)7/h11-12,14,16-17H,4-10,13H2,1-3H3;2*(H,6,7)/t16-,17+;;/m1../s1.
What are the key properties of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).