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

C23H21FN6O3 — CID 126642369

IUPAC2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESC[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O
InChIInChI=1S/C23H21FN6O3/c1-23(33)12-29(7-5-18(23)31)19-6-8-30(28-19)17-9-15(27-16-11-26-22(32)21(16)17)20-13(10-25)3-2-4-14(20)24/h2-4,6,8-9,18,31,33H,5,7,11-12H2,1H3,(H,26,32)/t18-,23-/m1/s1
InChIKeyOTKLTGWIICYAMB-WZONZLPQSA-N
MW448.46 g/mol
LogP1.51
Rot. Bonds3

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

2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 126642369) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID126642369
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESC[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O
InChIInChI=1S/C23H21FN6O3/c1-23(33)12-29(7-5-18(23)31)19-6-8-30(28-19)17-9-15(27-16-11-26-22(32)21(16)17)20-13(10-25)3-2-4-14(20)24/h2-4,6,8-9,18,31,33H,5,7,11-12H2,1H3,(H,26,32)/t18-,23-/m1/s1
InChIKeyOTKLTGWIICYAMB-WZONZLPQSA-N
XLogP1.51
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-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-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 126642369) is 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-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-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-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-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is C[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O.
What is the InChIKey of 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is OTKLTGWIICYAMB-WZONZLPQSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-23(33)12-29(7-5-18(23)31)19-6-8-30(28-19)17-9-15(27-16-11-26-22(32)21(16)17)20-13(10-25)3-2-4-14(20)24/h2-4,6,8-9,18,31,33H,5,7,11-12H2,1H3,(H,26,32)/t18-,23-/m1/s1.
What are the key properties of 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 448.46 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3R,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 126642369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).