(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

C19H23ClF2N4O4 — CID 166124096

IUPAC(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)cc(Cl)nc32)[C@H](O)[C@@]1(O)C(F)F
InChIInChI=1S/C19H23ClF2N4O4/c20-14-4-12(25-6-9-2-1-3-10(9)7-25)11-5-23-26(16(11)24-14)17-15(28)19(29,18(21)22)13(8-27)30-17/h4-5,9-10,13,15,17-18,27-29H,1-3,6-8H2/t9-,10+,13-,15+,17-,19-/m1/s1
InChIKeySOHAKOLSOBWGPS-OERIQSQJSA-N
MW444.87 g/mol
LogP1.57
Rot. Bonds4

About (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 166124096) has the molecular formula C19H23ClF2N4O4 and a molecular weight of 444.87 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID166124096
Molecular FormulaC19H23ClF2N4O4
Molecular Weight444.87 g/mol
Exact Mass444.14
IUPAC Name(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)cc(Cl)nc32)[C@H](O)[C@@]1(O)C(F)F
InChIInChI=1S/C19H23ClF2N4O4/c20-14-4-12(25-6-9-2-1-3-10(9)7-25)11-5-23-26(16(11)24-14)17-15(28)19(29,18(21)22)13(8-27)30-17/h4-5,9-10,13,15,17-18,27-29H,1-3,6-8H2/t9-,10+,13-,15+,17-,19-/m1/s1
InChIKeySOHAKOLSOBWGPS-OERIQSQJSA-N
XLogP1.57
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 166124096) is (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)cc(Cl)nc32)[C@H](O)[C@@]1(O)C(F)F.
What is the InChIKey of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SOHAKOLSOBWGPS-OERIQSQJSA-N. The full InChI is InChI=1S/C19H23ClF2N4O4/c20-14-4-12(25-6-9-2-1-3-10(9)7-25)11-5-23-26(16(11)24-14)17-15(28)19(29,18(21)22)13(8-27)30-17/h4-5,9-10,13,15,17-18,27-29H,1-3,6-8H2/t9-,10+,13-,15+,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 444.87 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 166124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).