(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine

C31H36FN3O5 — CID 145357657

IUPAC(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine
SMILESCCC[C@@H]1CO[C@@H]2C(O)CO[C@H]12.COCCOc1ccc(-c2ccc(-c3nc4cc(C)[nH]c4cc3F)cc2)nc1
InChIInChI=1S/C22H20FN3O2.C9H16O3/c1-14-11-20-21(25-14)12-18(23)22(26-20)16-5-3-15(4-6-16)19-8-7-17(13-24-19)28-10-9-27-2;1-2-3-6-4-11-9-7(10)5-12-8(6)9/h3-8,11-13,25H,9-10H2,1-2H3;6-10H,2-5H2,1H3/t;6-,7?,8-,9-/m.1/s1
InChIKeyHDYONFFQIVGUKP-KFOJTDMXSA-N
MW549.64 g/mol
LogP5.33
Rot. Bonds8

About (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine

(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 145357657) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine
PubChem CID145357657
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine
SMILESCCC[C@@H]1CO[C@@H]2C(O)CO[C@H]12.COCCOc1ccc(-c2ccc(-c3nc4cc(C)[nH]c4cc3F)cc2)nc1
InChIInChI=1S/C22H20FN3O2.C9H16O3/c1-14-11-20-21(25-14)12-18(23)22(26-20)16-5-3-15(4-6-16)19-8-7-17(13-24-19)28-10-9-27-2;1-2-3-6-4-11-9-7(10)5-12-8(6)9/h3-8,11-13,25H,9-10H2,1-2H3;6-10H,2-5H2,1H3/t;6-,7?,8-,9-/m.1/s1
InChIKeyHDYONFFQIVGUKP-KFOJTDMXSA-N
XLogP5.33
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine (CID 145357657) is (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine is CCC[C@@H]1CO[C@@H]2C(O)CO[C@H]12.COCCOc1ccc(-c2ccc(-c3nc4cc(C)[nH]c4cc3F)cc2)nc1.
What is the InChIKey of (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is HDYONFFQIVGUKP-KFOJTDMXSA-N. The full InChI is InChI=1S/C22H20FN3O2.C9H16O3/c1-14-11-20-21(25-14)12-18(23)22(26-20)16-5-3-15(4-6-16)19-8-7-17(13-24-19)28-10-9-27-2;1-2-3-6-4-11-9-7(10)5-12-8(6)9/h3-8,11-13,25H,9-10H2,1-2H3;6-10H,2-5H2,1H3/t;6-,7?,8-,9-/m.1/s1.
What are the key properties of (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine?
(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 549.64 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 145357657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).