(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C21H20F3N5O6S2 — CID 90900338

IUPAC(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nc3nc(C4(CO)CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O6S2/c22-21(23,24)35-12-1-3-13(4-2-12)37(33,34)29-8-7-28(10-14(29)17(31)32)19-27-16-15(36-19)9-25-18(26-16)20(11-30)5-6-20/h1-4,9,14,30H,5-8,10-11H2,(H,31,32)/t14-/m1/s1
InChIKeyWOUMOSPGOCBCRA-CQSZACIVSA-N
MW559.55 g/mol
LogP1.97
Rot. Bonds7

About (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 90900338) has the molecular formula C21H20F3N5O6S2 and a molecular weight of 559.55 g/mol. Its IUPAC name is (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID90900338
Molecular FormulaC21H20F3N5O6S2
Molecular Weight559.55 g/mol
Exact Mass559.08
IUPAC Name(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nc3nc(C4(CO)CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O6S2/c22-21(23,24)35-12-1-3-13(4-2-12)37(33,34)29-8-7-28(10-14(29)17(31)32)19-27-16-15(36-19)9-25-18(26-16)20(11-30)5-6-20/h1-4,9,14,30H,5-8,10-11H2,(H,31,32)/t14-/m1/s1
InChIKeyWOUMOSPGOCBCRA-CQSZACIVSA-N
XLogP1.97
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 90900338) is (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CN(c2nc3nc(C4(CO)CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is WOUMOSPGOCBCRA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F3N5O6S2/c22-21(23,24)35-12-1-3-13(4-2-12)37(33,34)29-8-7-28(10-14(29)17(31)32)19-27-16-15(36-19)9-25-18(26-16)20(11-30)5-6-20/h1-4,9,14,30H,5-8,10-11H2,(H,31,32)/t14-/m1/s1.
What are the key properties of (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 559.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 90900338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).