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

C13H15F3N4O2 — CID 122063619

IUPAC(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(NC3CC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)9-5-20(4-8(9)12(21)22)11-3-10(17-6-18-11)19-7-1-2-7/h3,6-9H,1-2,4-5H2,(H,21,22)(H,17,18,19)/t8-,9-/m1/s1
InChIKeyRCTOQDNPPDSKKX-RKDXNWHRSA-N
MW316.28 g/mol
LogP1.75
Rot. Bonds4

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

(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063619) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063619
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(NC3CC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)9-5-20(4-8(9)12(21)22)11-3-10(17-6-18-11)19-7-1-2-7/h3,6-9H,1-2,4-5H2,(H,21,22)(H,17,18,19)/t8-,9-/m1/s1
InChIKeyRCTOQDNPPDSKKX-RKDXNWHRSA-N
XLogP1.75
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063619) is (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(NC3CC3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RCTOQDNPPDSKKX-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c14-13(15,16)9-5-20(4-8(9)12(21)22)11-3-10(17-6-18-11)19-7-1-2-7/h3,6-9H,1-2,4-5H2,(H,21,22)(H,17,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 316.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).