(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

C23H29ClF3N5O5 — CID 70684259

IUPAC(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCCOc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
InChIInChI=1S/C23H28F3N5O5.ClH/c1-4-35-16-7-12-6-15(36-20(12)11(3)28-16)17-10(2)29-22(27-9-23(24,25)26)31-21(17)30-14-5-13(8-32)18(33)19(14)34;/h6-7,13-14,18-19,32-34H,4-5,8-9H2,1-3H3,(H2,27,29,30,31);1H/t13-,14-,18-,19+;/m1./s1
InChIKeyPTCIESHAHLNLMA-XYBCGXLYSA-N
MW547.96 g/mol
LogP3.21
Rot. Bonds8

About (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 70684259) has the molecular formula C23H29ClF3N5O5 and a molecular weight of 547.96 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
PubChem CID70684259
Molecular FormulaC23H29ClF3N5O5
Molecular Weight547.96 g/mol
Exact Mass547.18
IUPAC Name(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCCOc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
InChIInChI=1S/C23H28F3N5O5.ClH/c1-4-35-16-7-12-6-15(36-20(12)11(3)28-16)17-10(2)29-22(27-9-23(24,25)26)31-21(17)30-14-5-13(8-32)18(33)19(14)34;/h6-7,13-14,18-19,32-34H,4-5,8-9H2,1-3H3,(H2,27,29,30,31);1H/t13-,14-,18-,19+;/m1./s1
InChIKeyPTCIESHAHLNLMA-XYBCGXLYSA-N
XLogP3.21
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.96
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 70684259) is (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is CCOc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The InChIKey is PTCIESHAHLNLMA-XYBCGXLYSA-N. The full InChI is InChI=1S/C23H28F3N5O5.ClH/c1-4-35-16-7-12-6-15(36-20(12)11(3)28-16)17-10(2)29-22(27-9-23(24,25)26)31-21(17)30-14-5-13(8-32)18(33)19(14)34;/h6-7,13-14,18-19,32-34H,4-5,8-9H2,1-3H3,(H2,27,29,30,31);1H/t13-,14-,18-,19+;/m1./s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 547.96 g/mol, XLogP of 3.21, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 70684259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).