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

C18H25F3N6O2 — CID 155853330

IUPAC(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-12-8-17-16(18-9-12)22-6-5-14(20(2)3)15(22)7-13-10-19-21(4)11-13;3-2(4,5)1(6)7/h8-11,14-15H,5-7H2,1-4H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyGBDFDRLIFCQNNT-LIOBNPLQSA-N
MW414.43 g/mol
LogP1.90
Rot. Bonds4

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

(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155853330) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155853330
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-12-8-17-16(18-9-12)22-6-5-14(20(2)3)15(22)7-13-10-19-21(4)11-13;3-2(4,5)1(6)7/h8-11,14-15H,5-7H2,1-4H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyGBDFDRLIFCQNNT-LIOBNPLQSA-N
XLogP1.90
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 155853330) is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is Cc1cnc(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)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GBDFDRLIFCQNNT-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H24N6.C2HF3O2/c1-12-8-17-16(18-9-12)22-6-5-14(20(2)3)15(22)7-13-10-19-21(4)11-13;3-2(4,5)1(6)7/h8-11,14-15H,5-7H2,1-4H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 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-(5-methylpyrimidin-2-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).