1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C17H23FN4O2 — CID 134690025

IUPAC1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CCC2C(CCN2c2ncc(F)cn2)N1CC1CCOCC1
InChIInChI=1S/C17H23FN4O2/c18-13-9-19-17(20-10-13)21-6-3-15-14(21)1-2-16(23)22(15)11-12-4-7-24-8-5-12/h9-10,12,14-15H,1-8,11H2
InChIKeyXAEYHZYICKXMCJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.61
Rot. Bonds3

About 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 134690025) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID134690025
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CCC2C(CCN2c2ncc(F)cn2)N1CC1CCOCC1
InChIInChI=1S/C17H23FN4O2/c18-13-9-19-17(20-10-13)21-6-3-15-14(21)1-2-16(23)22(15)11-12-4-7-24-8-5-12/h9-10,12,14-15H,1-8,11H2
InChIKeyXAEYHZYICKXMCJ-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

1-(5-fluoropyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 134689555
(3aR,7aR)-4-(oxan-4-ylmethyl)-1-(pyridine-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124916304
(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460870
(3aR,7aR)-1-(furan-3-carbonyl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802877
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021443
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825964
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797909
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127021826
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460876
(3aS,6aR)-4-(cyclopropylmethyl)-1-pyrazin-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98820948
4-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714284

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 134690025) is 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CCC2C(CCN2c2ncc(F)cn2)N1CC1CCOCC1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is XAEYHZYICKXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-13-9-19-17(20-10-13)21-6-3-15-14(21)1-2-16(23)22(15)11-12-4-7-24-8-5-12/h9-10,12,14-15H,1-8,11H2.
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 334.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 134690025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).