1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine

C17H20FN5O — CID 66791252

IUPAC1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine
SMILESCc1c(O[C@H]2CCNC[C@@H]2F)ncnc1N1CCc2ncccc21
InChIInChI=1S/C17H20FN5O/c1-11-16(23-8-5-13-14(23)3-2-6-20-13)21-10-22-17(11)24-15-4-7-19-9-12(15)18/h2-3,6,10,12,15,19H,4-5,7-9H2,1H3/t12-,15-/m0/s1
InChIKeyOWEVBNUQEWHINO-WFASDCNBSA-N
MW329.38 g/mol
LogP1.95
Rot. Bonds3

About 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine

1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine (PubChem CID 66791252) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine
PubChem CID66791252
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine
SMILESCc1c(O[C@H]2CCNC[C@@H]2F)ncnc1N1CCc2ncccc21
InChIInChI=1S/C17H20FN5O/c1-11-16(23-8-5-13-14(23)3-2-6-20-13)21-10-22-17(11)24-15-4-7-19-9-12(15)18/h2-3,6,10,12,15,19H,4-5,7-9H2,1H3/t12-,15-/m0/s1
InChIKeyOWEVBNUQEWHINO-WFASDCNBSA-N
XLogP1.95
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine (CID 66791252) is 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine is Cc1c(O[C@H]2CCNC[C@@H]2F)ncnc1N1CCc2ncccc21.
What is the InChIKey of 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine?
The InChIKey is OWEVBNUQEWHINO-WFASDCNBSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-11-16(23-8-5-13-14(23)3-2-6-20-13)21-10-22-17(11)24-15-4-7-19-9-12(15)18/h2-3,6,10,12,15,19H,4-5,7-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine?
1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine has a molecular weight of 329.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 66791252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).