(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine

C13H15F3N6 — CID 167790914

IUPAC(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2N)c1
InChIInChI=1S/C13H15F3N6/c1-21-6-10(19-7-21)8-4-22(5-9(8)17)12-18-3-2-11(20-12)13(14,15)16/h2-3,6-9H,4-5,17H2,1H3/t8-,9-/m1/s1
InChIKeyDMVXYWSUVRAYRC-RKDXNWHRSA-N
MW312.30 g/mol
LogP1.16
Rot. Bonds2

About (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine

(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine (PubChem CID 167790914) has the molecular formula C13H15F3N6 and a molecular weight of 312.30 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
PubChem CID167790914
Molecular FormulaC13H15F3N6
Molecular Weight312.30 g/mol
Exact Mass312.13
IUPAC Name(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2N)c1
InChIInChI=1S/C13H15F3N6/c1-21-6-10(19-7-21)8-4-22(5-9(8)17)12-18-3-2-11(20-12)13(14,15)16/h2-3,6-9H,4-5,17H2,1H3/t8-,9-/m1/s1
InChIKeyDMVXYWSUVRAYRC-RKDXNWHRSA-N
XLogP1.16
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine 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 (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine (CID 167790914) is (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine is Cn1cnc([C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2N)c1.
What is the InChIKey of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine?
The InChIKey is DMVXYWSUVRAYRC-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H15F3N6/c1-21-6-10(19-7-21)8-4-22(5-9(8)17)12-18-3-2-11(20-12)13(14,15)16/h2-3,6-9H,4-5,17H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine?
(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine has a molecular weight of 312.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 167790914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).