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

C13H17F3N4O3 — CID 122063835

IUPAC(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(O)CNc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1
InChIInChI=1S/C13H17F3N4O3/c1-7(21)3-17-10-2-11(19-6-18-10)20-4-8(12(22)23)9(5-20)13(14,15)16/h2,6-9,21H,3-5H2,1H3,(H,22,23)(H,17,18,19)/t7?,8-,9-/m1/s1
InChIKeyBIEMMUOOWVVLJH-CFCGPWAMSA-N
MW334.30 g/mol
LogP0.97
Rot. Bonds5

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

(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063835) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063835
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(O)CNc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1
InChIInChI=1S/C13H17F3N4O3/c1-7(21)3-17-10-2-11(19-6-18-10)20-4-8(12(22)23)9(5-20)13(14,15)16/h2,6-9,21H,3-5H2,1H3,(H,22,23)(H,17,18,19)/t7?,8-,9-/m1/s1
InChIKeyBIEMMUOOWVVLJH-CFCGPWAMSA-N
XLogP0.97
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 122059757
(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064021
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
CID 156603350
1-[6-(ethylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674454
(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063861
(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
CID 122049425
1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone
CID 178126486
6-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 58940632
1-[(6-methylpyrimidin-4-yl)amino]propan-2-ol
CID 61226295
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 122063588
1-[[6-(fluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 126849133
4-methyl-1-(6-propan-2-yloxypyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 66332415

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063835) is (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(O)CNc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1.
What is the InChIKey of (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BIEMMUOOWVVLJH-CFCGPWAMSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-7(21)3-17-10-2-11(19-6-18-10)20-4-8(12(22)23)9(5-20)13(14,15)16/h2,6-9,21H,3-5H2,1H3,(H,22,23)(H,17,18,19)/t7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).