(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H17F3N4O2 — CID 122064015

IUPAC(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-7-21(6-9(10)13(22)23)12-5-11(18-8-19-12)20-3-1-2-4-20/h5,8-10H,1-4,6-7H2,(H,22,23)/t9-,10-/m1/s1
InChIKeySMHLJLVTBYTNPT-NXEZZACHSA-N
MW330.31 g/mol
LogP1.78
Rot. Bonds3

About (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064015) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064015
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-7-21(6-9(10)13(22)23)12-5-11(18-8-19-12)20-3-1-2-4-20/h5,8-10H,1-4,6-7H2,(H,22,23)/t9-,10-/m1/s1
InChIKeySMHLJLVTBYTNPT-NXEZZACHSA-N
XLogP1.78
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-(2-Methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709089
1-Pyrimidin-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709273
1-Pyrimidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710884
1-[2-(Dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64829853
(3S)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 97620034
(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 97620035
1-(6-(Trifluoromethyl)pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549328
(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063619
(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063665
(3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063722
(3S,4S)-1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063752

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064015) is (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(N3CCCC3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SMHLJLVTBYTNPT-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)10-7-21(6-9(10)13(22)23)12-5-11(18-8-19-12)20-3-1-2-4-20/h5,8-10H,1-4,6-7H2,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).