(1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C20H23F3N6O4S2 — CID 58570219

IUPAC(1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C20H23F3N6O4S2/c1-9-14(18-28-12-6-24-4-3-13(12)34-18)17(29-19(26-9)25-8-20(21,22)23)27-11-5-10(7-35(2,32)33)15(30)16(11)31/h3-4,6,10-11,15-16,30-31H,5,7-8H2,1-2H3,(H2,25,26,27,29)/t10-,11-,15-,16+/m1/s1
InChIKeyUTYYGKLSZSMZOE-WVATUKLVSA-N
MW532.57 g/mol
LogP2.00
Rot. Bonds7

About (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570219) has the molecular formula C20H23F3N6O4S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570219
Molecular FormulaC20H23F3N6O4S2
Molecular Weight532.57 g/mol
Exact Mass532.12
IUPAC Name(1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C20H23F3N6O4S2/c1-9-14(18-28-12-6-24-4-3-13(12)34-18)17(29-19(26-9)25-8-20(21,22)23)27-11-5-10(7-35(2,32)33)15(30)16(11)31/h3-4,6,10-11,15-16,30-31H,5,7-8H2,1-2H3,(H2,25,26,27,29)/t10-,11-,15-,16+/m1/s1
InChIKeyUTYYGKLSZSMZOE-WVATUKLVSA-N
XLogP2.00
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570219) is (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is UTYYGKLSZSMZOE-WVATUKLVSA-N. The full InChI is InChI=1S/C20H23F3N6O4S2/c1-9-14(18-28-12-6-24-4-3-13(12)34-18)17(29-19(26-9)25-8-20(21,22)23)27-11-5-10(7-35(2,32)33)15(30)16(11)31/h3-4,6,10-11,15-16,30-31H,5,7-8H2,1-2H3,(H2,25,26,27,29)/t10-,11-,15-,16+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 532.57 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(methylsulfonylmethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).