(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H19F3N4O3 — CID 122063738

IUPAC(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nccc(NC3CCCOC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)11-7-22(6-10(11)13(23)24)14-19-4-3-12(21-14)20-9-2-1-5-25-8-9/h3-4,9-11H,1-2,5-8H2,(H,23,24)(H,19,20,21)/t9?,10-,11-/m1/s1
InChIKeyNZTDRLKWCVUNLM-FHZGLPGMSA-N
MW360.34 g/mol
LogP1.77
Rot. Bonds4

About (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063738) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063738
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nccc(NC3CCCOC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)11-7-22(6-10(11)13(23)24)14-19-4-3-12(21-14)20-9-2-1-5-25-8-9/h3-4,9-11H,1-2,5-8H2,(H,23,24)(H,19,20,21)/t9?,10-,11-/m1/s1
InChIKeyNZTDRLKWCVUNLM-FHZGLPGMSA-N
XLogP1.77
TPSA87.58 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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR*,6aR*)-2-(2-methoxyethyl)-5-[4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72837799
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120923292
(3S,4S)-1-[(1-pyrimidin-2-ylpiperidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121996155
(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063619
(3S,4S)-1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063752
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063791
(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063792
(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063835
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063847
(3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063869
(3S,4S)-1-(6-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064024
(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064028

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063738) is (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nccc(NC3CCCOC3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NZTDRLKWCVUNLM-FHZGLPGMSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c16-15(17,18)11-7-22(6-10(11)13(23)24)14-19-4-3-12(21-14)20-9-2-1-5-25-8-9/h3-4,9-11H,1-2,5-8H2,(H,23,24)(H,19,20,21)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).