2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C25H25FN6O2 — CID 126642359

IUPAC2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESCN(C)C1CCC(Oc2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC1
InChIInChI=1S/C25H25FN6O2/c1-31(2)16-6-8-17(9-7-16)34-22-10-11-32(30-22)21-12-19(29-20-14-28-25(33)24(20)21)23-15(13-27)4-3-5-18(23)26/h3-5,10-12,16-17H,6-9,14H2,1-2H3,(H,28,33)
InChIKeyYHLGKVZOIAECOR-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.44
Rot. Bonds5

About 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 126642359) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID126642359
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESCN(C)C1CCC(Oc2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC1
InChIInChI=1S/C25H25FN6O2/c1-31(2)16-6-8-17(9-7-16)34-22-10-11-32(30-22)21-12-19(29-20-14-28-25(33)24(20)21)23-15(13-27)4-3-5-18(23)26/h3-5,10-12,16-17H,6-9,14H2,1-2H3,(H,28,33)
InChIKeyYHLGKVZOIAECOR-UHFFFAOYSA-N
XLogP3.44
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 126642359) is 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is CN(C)C1CCC(Oc2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC1.
What is the InChIKey of 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is YHLGKVZOIAECOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-31(2)16-6-8-17(9-7-16)34-22-10-11-32(30-22)21-12-19(29-20-14-28-25(33)24(20)21)23-15(13-27)4-3-5-18(23)26/h3-5,10-12,16-17H,6-9,14H2,1-2H3,(H,28,33).
What are the key properties of 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 460.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 126642359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).