(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

C17H25FN4O2 — CID 97364830

IUPAC(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
SMILESFc1cnc(N2C[C@H](OCCN3CCCC3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H25FN4O2/c18-13-10-19-17(20-11-13)22-12-15(16-14(22)4-3-8-24-16)23-9-7-21-5-1-2-6-21/h10-11,14-16H,1-9,12H2/t14-,15+,16+/m1/s1
InChIKeyIMPDTYACBJYZHP-PMPSAXMXSA-N
MW336.41 g/mol
LogP1.46
Rot. Bonds5

About (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

(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 (PubChem CID 97364830) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97364830
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name(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
SMILESFc1cnc(N2C[C@H](OCCN3CCCC3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H25FN4O2/c18-13-10-19-17(20-11-13)22-12-15(16-14(22)4-3-8-24-16)23-9-7-21-5-1-2-6-21/h10-11,14-16H,1-9,12H2/t14-,15+,16+/m1/s1
InChIKeyIMPDTYACBJYZHP-PMPSAXMXSA-N
XLogP1.46
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365446
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510737
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 118739391
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
2-[[(7R,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 125184210
(7R,8aR)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125186009
N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 134689316
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
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366146
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366166

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1cnc(N2C[C@H](OCCN3CCCC3)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of (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?
The InChIKey is IMPDTYACBJYZHP-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25FN4O2/c18-13-10-19-17(20-11-13)22-12-15(16-14(22)4-3-8-24-16)23-9-7-21-5-1-2-6-21/h10-11,14-16H,1-9,12H2/t14-,15+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97364830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).