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

C26H27ClF2N4O5 — CID 174224801

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

[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 174224801) has the molecular formula C26H27ClF2N4O5 and a molecular weight of 548.97 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
• PubChem CID: 174224801
• Molecular Formula: C26H27ClF2N4O5
• Molecular Weight: 548.97 g/mol
• Exact Mass: 548.16
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
• SMILES: O=C(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)c1ccccc1
• InChI: InChI=1S/C26H27ClF2N4O5/c27-20-9-18(32-11-15-7-4-8-16(15)12-32)17-10-30-33(22(17)31-20)23-21(34)26(36,25(28)29)19(38-23)13-37-24(35)14-5-2-1-3-6-14/h1-3,5-6,9-10,15-16,19,21,23,25,34,36H,4,7-8,11-13H2/t15-,16+,19-,21+,23-,26-/m1/s1
• InChIKey: PBXCPIWPKZANDL-WRIBAROMSA-N
• XLogP: 3.43
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.97
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (CID 174224801) is [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is O=C(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)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?

The InChIKey is PBXCPIWPKZANDL-WRIBAROMSA-N. The full InChI is InChI=1S/C26H27ClF2N4O5/c27-20-9-18(32-11-15-7-4-8-16(15)12-32)17-10-30-33(22(17)31-20)23-21(34)26(36,25(28)29)19(38-23)13-37-24(35)14-5-2-1-3-6-14/h1-3,5-6,9-10,15-16,19,21,23,25,34,36H,4,7-8,11-13H2/t15-,16+,19-,21+,23-,26-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?

[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 548.97 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).