(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol

C19H16ClF4N3O4 — CID 146347145

IUPAC(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H](C(O)c2cc(F)cc(C(F)F)c2F)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O
InChIInChI=1S/C19H16ClF4N3O4/c1-19(30)13(29)18(27-3-2-8-15(20)25-6-26-17(8)27)31-14(19)12(28)9-4-7(21)5-10(11(9)22)16(23)24/h2-6,12-14,16,18,28-30H,1H3/t12?,13-,14+,18+,19-/m0/s1
InChIKeyKQTGIDQYCHMJHA-NJYJKMNUSA-N
MW461.80 g/mol
LogP3.04
Rot. Bonds4

About (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 146347145) has the molecular formula C19H16ClF4N3O4 and a molecular weight of 461.80 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
PubChem CID146347145
Molecular FormulaC19H16ClF4N3O4
Molecular Weight461.80 g/mol
Exact Mass461.08
IUPAC Name(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H](C(O)c2cc(F)cc(C(F)F)c2F)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O
InChIInChI=1S/C19H16ClF4N3O4/c1-19(30)13(29)18(27-3-2-8-15(20)25-6-26-17(8)27)31-14(19)12(28)9-4-7(21)5-10(11(9)22)16(23)24/h2-6,12-14,16,18,28-30H,1H3/t12?,13-,14+,18+,19-/m0/s1
InChIKeyKQTGIDQYCHMJHA-NJYJKMNUSA-N
XLogP3.04
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol (CID 146347145) is (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@@H](C(O)c2cc(F)cc(C(F)F)c2F)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is KQTGIDQYCHMJHA-NJYJKMNUSA-N. The full InChI is InChI=1S/C19H16ClF4N3O4/c1-19(30)13(29)18(27-3-2-8-15(20)25-6-26-17(8)27)31-14(19)12(28)9-4-7(21)5-10(11(9)22)16(23)24/h2-6,12-14,16,18,28-30H,1H3/t12?,13-,14+,18+,19-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 461.80 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 146347145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).