(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol

C20H21FN4O3 — CID 158359676

IUPAC(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
SMILESNc1ccnc2c1c(F)cn2[C@H]1C[C@@H](Oc2cccc3c2CNC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21FN4O3/c21-12-9-25(20-17(12)13(22)4-5-24-20)14-6-16(19(27)18(14)26)28-15-3-1-2-10-7-23-8-11(10)15/h1-5,9,14,16,18-19,23,26-27H,6-8H2,(H2,22,24)/t14-,16+,18-,19+/m0/s1
InChIKeyFRMYZGILGAUQSX-QNDJGXFYSA-N
MW384.41 g/mol
LogP1.48
Rot. Bonds3

About (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol

(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol (PubChem CID 158359676) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
PubChem CID158359676
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
SMILESNc1ccnc2c1c(F)cn2[C@H]1C[C@@H](Oc2cccc3c2CNC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21FN4O3/c21-12-9-25(20-17(12)13(22)4-5-24-20)14-6-16(19(27)18(14)26)28-15-3-1-2-10-7-23-8-11(10)15/h1-5,9,14,16,18-19,23,26-27H,6-8H2,(H2,22,24)/t14-,16+,18-,19+/m0/s1
InChIKeyFRMYZGILGAUQSX-QNDJGXFYSA-N
XLogP1.48
TPSA105.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol (CID 158359676) is (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol is Nc1ccnc2c1c(F)cn2[C@H]1C[C@@H](Oc2cccc3c2CNC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol?
The InChIKey is FRMYZGILGAUQSX-QNDJGXFYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-12-9-25(20-17(12)13(22)4-5-24-20)14-6-16(19(27)18(14)26)28-15-3-1-2-10-7-23-8-11(10)15/h1-5,9,14,16,18-19,23,26-27H,6-8H2,(H2,22,24)/t14-,16+,18-,19+/m0/s1.
What are the key properties of (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol?
(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol has a molecular weight of 384.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol is sourced from PubChem (CID 158359676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).