(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H19F3N4O3 — CID 122064085

IUPAC(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCC3CO)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)11-6-21(5-10(11)14(24)25)12-4-13(20-8-19-12)22-3-1-2-9(22)7-23/h4,8-11,23H,1-3,5-7H2,(H,24,25)/t9?,10-,11-/m1/s1
InChIKeyWMGQLTOFGALUQG-FHZGLPGMSA-N
MW360.34 g/mol
LogP1.14
Rot. Bonds4

About (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064085) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064085
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCC3CO)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)11-6-21(5-10(11)14(24)25)12-4-13(20-8-19-12)22-3-1-2-9(22)7-23/h4,8-11,23H,1-3,5-7H2,(H,24,25)/t9?,10-,11-/m1/s1
InChIKeyWMGQLTOFGALUQG-FHZGLPGMSA-N
XLogP1.14
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063752
(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063835
(3S,4S)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064015
(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064016
(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064017
(3S,4S)-1-(6-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064024
(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064084
[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 128979662
[1-[6-[[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133371457
1-[6-[2-(Hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 138051625
1-[6-[2-(Hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154842193
1-(6-Pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 71564362

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064085) is (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(N3CCCC3CO)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WMGQLTOFGALUQG-FHZGLPGMSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c16-15(17,18)11-6-21(5-10(11)14(24)25)12-4-13(20-8-19-12)22-3-1-2-9(22)7-23/h4,8-11,23H,1-3,5-7H2,(H,24,25)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).