(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H17F3N4O3 — CID 120949257

IUPAC(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccnc(N3CCCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N4O3/c16-15(17,18)10-8-22(7-9(10)13(24)25)12(23)11-3-4-19-14(20-11)21-5-1-2-6-21/h3-4,9-10H,1-2,5-8H2,(H,24,25)/t9-,10-/m1/s1
InChIKeyZOPCHVOGNZZJTK-NXEZZACHSA-N
MW358.32 g/mol
LogP1.41
Rot. Bonds3

About (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949257) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949257
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccnc(N3CCCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N4O3/c16-15(17,18)10-8-22(7-9(10)13(24)25)12(23)11-3-4-19-14(20-11)21-5-1-2-6-21/h3-4,9-10H,1-2,5-8H2,(H,24,25)/t9-,10-/m1/s1
InChIKeyZOPCHVOGNZZJTK-NXEZZACHSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-Carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
CID 162376350
1-(4-Carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175877467
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 51107587
1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64585846
4-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586623
(3aS*,6aS*)-2-acetyl-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72868720
(3aR*,6aR*)-2-allyl-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72912842
2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 94822132
2-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 94822133
(3S,4S)-4-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 105579315
2-[Methyl-[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]acetic acid
CID 110836259
3-[[2-(Trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid
CID 110836262

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949257) is (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccnc(N3CCCC3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZOPCHVOGNZZJTK-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c16-15(17,18)10-8-22(7-9(10)13(24)25)12(23)11-3-4-19-14(20-11)21-5-1-2-6-21/h3-4,9-10H,1-2,5-8H2,(H,24,25)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).