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

C19H28F6N4O4 — CID 127022866

IUPAC(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4.2C2HF3O2/c1-17(2)14-6-7-19(11-12-4-5-12)15(14)8-13-9-16-18(3)10-13;2*3-2(4,5)1(6)7/h9-10,12,14-15H,4-8,11H2,1-3H3;2*(H,6,7)/t14-,15+;;/m1../s1
InChIKeyNRQBUCCANAHXAQ-AMTWEWDESA-N
MW490.45 g/mol
LogP2.64
Rot. Bonds5

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

(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022866) has the molecular formula C19H28F6N4O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022866
Molecular FormulaC19H28F6N4O4
Molecular Weight490.45 g/mol
Exact Mass490.20
IUPAC Name(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4.2C2HF3O2/c1-17(2)14-6-7-19(11-12-4-5-12)15(14)8-13-9-16-18(3)10-13;2*3-2(4,5)1(6)7/h9-10,12,14-15H,4-8,11H2,1-3H3;2*(H,6,7)/t14-,15+;;/m1../s1
InChIKeyNRQBUCCANAHXAQ-AMTWEWDESA-N
XLogP2.64
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 127022866) is (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(CC2CC2)[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)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NRQBUCCANAHXAQ-AMTWEWDESA-N. The full InChI is InChI=1S/C15H26N4.2C2HF3O2/c1-17(2)14-6-7-19(11-12-4-5-12)15(14)8-13-9-16-18(3)10-13;2*3-2(4,5)1(6)7/h9-10,12,14-15H,4-8,11H2,1-3H3;2*(H,6,7)/t14-,15+;;/m1../s1.
What are the key properties of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).