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

C26H25F5N6O3S — CID 162589537

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

(1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 162589537) has the molecular formula C26H25F5N6O3S and a molecular weight of 596.58 g/mol. Its IUPAC name is (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 162589537
• Molecular Formula: C26H25F5N6O3S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.16
• IUPAC Name: (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(N[C@@H](c2c(F)cccc2F)C(F)(F)F)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C26H25F5N6O3S/c1-11-17(23-34-19-12(2)32-9-7-16(19)41-23)22(37-25(40)8-6-13(10-38)21(25)39)36-24(33-11)35-20(26(29,30)31)18-14(27)4-3-5-15(18)28/h3-5,7,9,13,20-21,38-40H,6,8,10H2,1-2H3,(H2,33,35,36,37)/t13-,20+,21-,25-/m1/s1
• InChIKey: LSLJDGCJPUOOQA-KSWYFQKOSA-N
• XLogP: 4.62
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 162589537) is (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N[C@@H](c2c(F)cccc2F)C(F)(F)F)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is LSLJDGCJPUOOQA-KSWYFQKOSA-N. The full InChI is InChI=1S/C26H25F5N6O3S/c1-11-17(23-34-19-12(2)32-9-7-16(19)41-23)22(37-25(40)8-6-13(10-38)21(25)39)36-24(33-11)35-20(26(29,30)31)18-14(27)4-3-5-15(18)28/h3-5,7,9,13,20-21,38-40H,6,8,10H2,1-2H3,(H2,33,35,36,37)/t13-,20+,21-,25-/m1/s1.

What are the key properties of (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 596.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 162589537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).