(1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol

C28H27ClF3N5O2S — CID 167460646

IUPAC(1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@H](O)[C@@H](C2=CCCN(CC(F)(F)F)C2)C[C@H]1n1cc(-c2nc(Cc3ccccc3)cs2)c2cnc(Cl)nc21
InChIInChI=1S/C28H27ClF3N5O2S/c29-27-33-11-20-21(26-34-18(14-40-26)9-16-5-2-1-3-6-16)13-37(25(20)35-27)22-10-19(23(38)24(22)39)17-7-4-8-36(12-17)15-28(30,31)32/h1-3,5-7,11,13-14,19,22-24,38-39H,4,8-10,12,15H2/t19-,22-,23-,24+/m1/s1
InChIKeyNCHLMAUXSZFUIR-CDIGIKMISA-N
MW590.07 g/mol
LogP5.28
Rot. Bonds6

About (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol (PubChem CID 167460646) has the molecular formula C28H27ClF3N5O2S and a molecular weight of 590.07 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol
PubChem CID167460646
Molecular FormulaC28H27ClF3N5O2S
Molecular Weight590.07 g/mol
Exact Mass589.15
IUPAC Name(1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@H](O)[C@@H](C2=CCCN(CC(F)(F)F)C2)C[C@H]1n1cc(-c2nc(Cc3ccccc3)cs2)c2cnc(Cl)nc21
InChIInChI=1S/C28H27ClF3N5O2S/c29-27-33-11-20-21(26-34-18(14-40-26)9-16-5-2-1-3-6-16)13-37(25(20)35-27)22-10-19(23(38)24(22)39)17-7-4-8-36(12-17)15-28(30,31)32/h1-3,5-7,11,13-14,19,22-24,38-39H,4,8-10,12,15H2/t19-,22-,23-,24+/m1/s1
InChIKeyNCHLMAUXSZFUIR-CDIGIKMISA-N
XLogP5.28
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.07
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol (CID 167460646) is (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol is O[C@@H]1[C@H](O)[C@@H](C2=CCCN(CC(F)(F)F)C2)C[C@H]1n1cc(-c2nc(Cc3ccccc3)cs2)c2cnc(Cl)nc21.
What is the InChIKey of (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol?
The InChIKey is NCHLMAUXSZFUIR-CDIGIKMISA-N. The full InChI is InChI=1S/C28H27ClF3N5O2S/c29-27-33-11-20-21(26-34-18(14-40-26)9-16-5-2-1-3-6-16)13-37(25(20)35-27)22-10-19(23(38)24(22)39)17-7-4-8-36(12-17)15-28(30,31)32/h1-3,5-7,11,13-14,19,22-24,38-39H,4,8-10,12,15H2/t19-,22-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol has a molecular weight of 590.07 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-5-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 167460646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).