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

C20H30F6N4O5 — CID 155826796

IUPAC(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(C2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O.2C2HF3O2/c1-18(2)15-4-7-20(14-5-8-21-9-6-14)16(15)10-13-11-17-19(3)12-13;2*3-2(4,5)1(6)7/h11-12,14-16H,4-10H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyAZMOUFOEQPTNJA-AFMFUHLNSA-N
MW520.47 g/mol
LogP2.41
Rot. Bonds4

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

(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826796) has the molecular formula C20H30F6N4O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)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-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826796
Molecular FormulaC20H30F6N4O5
Molecular Weight520.47 g/mol
Exact Mass520.21
IUPAC Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(C2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O.2C2HF3O2/c1-18(2)15-4-7-20(14-5-8-21-9-6-14)16(15)10-13-11-17-19(3)12-13;2*3-2(4,5)1(6)7/h11-12,14-16H,4-10H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyAZMOUFOEQPTNJA-AFMFUHLNSA-N
XLogP2.41
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine
CID 97471027
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine
CID 97471033
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
1-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 176060144
N-[2-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 155823645
(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
4-[[(2S,3R)-3-(cyclopropylmethoxy)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155826691

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)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-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826796) is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)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-yl)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-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(C2CCOCC2)[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-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AZMOUFOEQPTNJA-AFMFUHLNSA-N. The full InChI is InChI=1S/C16H28N4O.2C2HF3O2/c1-18(2)15-4-7-20(14-5-8-21-9-6-14)16(15)10-13-11-17-19(3)12-13;2*3-2(4,5)1(6)7/h11-12,14-16H,4-10H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1.
What are the key properties of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.47 g/mol, XLogP of 2.41, 4 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-yl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).