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

C14H17F3N4O2S — CID 122064021

IUPAC(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCSCC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2S/c15-14(16,17)10-7-21(6-9(10)13(22)23)12-5-11(18-8-19-12)20-1-3-24-4-2-20/h5,8-10H,1-4,6-7H2,(H,22,23)/t9-,10-/m1/s1
InChIKeySNOPDNPKKQFEBA-NXEZZACHSA-N
MW362.38 g/mol
LogP1.73
Rot. Bonds3

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

(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064021) has the molecular formula C14H17F3N4O2S and a molecular weight of 362.38 g/mol. Its IUPAC name is (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064021
Molecular FormulaC14H17F3N4O2S
Molecular Weight362.38 g/mol
Exact Mass362.10
IUPAC Name(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCSCC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2S/c15-14(16,17)10-7-21(6-9(10)13(22)23)12-5-11(18-8-19-12)20-1-3-24-4-2-20/h5,8-10H,1-4,6-7H2,(H,22,23)/t9-,10-/m1/s1
InChIKeySNOPDNPKKQFEBA-NXEZZACHSA-N
XLogP1.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064021) is (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(N3CCSCC3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SNOPDNPKKQFEBA-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F3N4O2S/c15-14(16,17)10-7-21(6-9(10)13(22)23)12-5-11(18-8-19-12)20-1-3-24-4-2-20/h5,8-10H,1-4,6-7H2,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).