(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H22FN5O2 — CID 97366340

IUPAC(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H22FN5O2/c18-13-10-19-17(20-11-13)23-12-15(16-14(23)4-1-8-25-16)24-9-3-7-22-6-2-5-21-22/h2,5-6,10-11,14-16H,1,3-4,7-9,12H2/t14-,15-,16+/m1/s1
InChIKeyOTQRHBYVTRPCRG-OAGGEKHMSA-N
MW347.39 g/mol
LogP1.66
Rot. Bonds6

About (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366340) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366340
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H22FN5O2/c18-13-10-19-17(20-11-13)23-12-15(16-14(23)4-1-8-25-16)24-9-3-7-22-6-2-5-21-22/h2,5-6,10-11,14-16H,1,3-4,7-9,12H2/t14-,15-,16+/m1/s1
InChIKeyOTQRHBYVTRPCRG-OAGGEKHMSA-N
XLogP1.66
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97364824
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364830
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388218
2-[[(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 124811184
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133137124
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142297
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831684
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835292
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171692697
(5aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-pyrazol-1-yl-3,4,5a,6,8,8a-hexahydro-2H-[1,4]dioxepino[2,3-c]pyrrole
CID 177871707
(3R,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366145
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366339

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366340) is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is OTQRHBYVTRPCRG-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H22FN5O2/c18-13-10-19-17(20-11-13)23-12-15(16-14(23)4-1-8-25-16)24-9-3-7-22-6-2-5-21-22/h2,5-6,10-11,14-16H,1,3-4,7-9,12H2/t14-,15-,16+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 347.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).