2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H22FN5O2 — CID 129277689

IUPAC2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(cnn4C)c3)[C@@H](F)C1)CNC2=O
InChIInChI=1S/C21H22FN5O2/c1-12-7-15-17(10-23-21(15)28)25-20(12)27-6-5-19(16(22)11-27)29-14-3-4-18-13(8-14)9-24-26(18)2/h3-4,7-9,16,19H,5-6,10-11H2,1-2H3,(H,23,28)/t16-,19+/m0/s1
InChIKeyNESYBDNWKKLCGP-QFBILLFUSA-N
MW395.44 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277689) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277689
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(cnn4C)c3)[C@@H](F)C1)CNC2=O
InChIInChI=1S/C21H22FN5O2/c1-12-7-15-17(10-23-21(15)28)25-20(12)27-6-5-19(16(22)11-27)29-14-3-4-18-13(8-14)9-24-26(18)2/h3-4,7-9,16,19H,5-6,10-11H2,1-2H3,(H,23,28)/t16-,19+/m0/s1
InChIKeyNESYBDNWKKLCGP-QFBILLFUSA-N
XLogP2.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129277689) is 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(cnn4C)c3)[C@@H](F)C1)CNC2=O.
What is the InChIKey of 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NESYBDNWKKLCGP-QFBILLFUSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-12-7-15-17(10-23-21(15)28)25-20(12)27-6-5-19(16(22)11-27)29-14-3-4-18-13(8-14)9-24-26(18)2/h3-4,7-9,16,19H,5-6,10-11H2,1-2H3,(H,23,28)/t16-,19+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 395.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).