2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C21H17FN6O3 — CID 126642413

IUPAC2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3C[C@@H](O)[C@@H](O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H17FN6O3/c22-12-3-1-2-11(7-23)19(12)13-6-15(20-14(25-13)8-24-21(20)31)28-5-4-18(26-28)27-9-16(29)17(30)10-27/h1-6,16-17,29-30H,8-10H2,(H,24,31)/t16-,17+
InChIKeyRWQYSJBIDDKIDB-CALCHBBNSA-N
MW420.40 g/mol
LogP0.73
Rot. Bonds3

About 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 126642413) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID126642413
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3C[C@@H](O)[C@@H](O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H17FN6O3/c22-12-3-1-2-11(7-23)19(12)13-6-15(20-14(25-13)8-24-21(20)31)28-5-4-18(26-28)27-9-16(29)17(30)10-27/h1-6,16-17,29-30H,8-10H2,(H,24,31)/t16-,17+
InChIKeyRWQYSJBIDDKIDB-CALCHBBNSA-N
XLogP0.73
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 126642413) is 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3C[C@@H](O)[C@@H](O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is RWQYSJBIDDKIDB-CALCHBBNSA-N. The full InChI is InChI=1S/C21H17FN6O3/c22-12-3-1-2-11(7-23)19(12)13-6-15(20-14(25-13)8-24-21(20)31)28-5-4-18(26-28)27-9-16(29)17(30)10-27/h1-6,16-17,29-30H,8-10H2,(H,24,31)/t16-,17+.
What are the key properties of 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 420.40 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 126642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).