(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H21FN4O2 — CID 97461680

IUPAC(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)cn1
InChIInChI=1S/C17H21FN4O2/c1-21-9-12(8-20-21)10-22-11-15(16-14(22)5-3-7-23-16)24-17-13(18)4-2-6-19-17/h2,4,6,8-9,14-16H,3,5,7,10-11H2,1H3/t14-,15+,16+/m1/s1
InChIKeyJCCIAWBYULWSQJ-PMPSAXMXSA-N
MW332.38 g/mol
LogP1.76
Rot. Bonds4

About (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461680) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461680
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)cn1
InChIInChI=1S/C17H21FN4O2/c1-21-9-12(8-20-21)10-22-11-15(16-14(22)5-3-7-23-16)24-17-13(18)4-2-6-19-17/h2,4,6,8-9,14-16H,3,5,7,10-11H2,1H3/t14-,15+,16+/m1/s1
InChIKeyJCCIAWBYULWSQJ-PMPSAXMXSA-N
XLogP1.76
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461680) is (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1cc(CN2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)cn1.
What is the InChIKey of (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is JCCIAWBYULWSQJ-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-21-9-12(8-20-21)10-22-11-15(16-14(22)5-3-7-23-16)24-17-13(18)4-2-6-19-17/h2,4,6,8-9,14-16H,3,5,7,10-11H2,1H3/t14-,15+,16+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 332.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).