3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile

C30H29F2N7O2 — CID 175974364

IUPAC3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3c(-c4cccc(C#N)c4F)nc(N4CCC(N)CC4)c4c3CNC4=O)c(F)cc21
InChIInChI=1S/C30H29F2N7O2/c1-30(2,41)15-39-23-11-22(31)20(10-17(23)13-36-39)24-21-14-35-29(40)25(21)28(38-8-6-18(34)7-9-38)37-27(24)19-5-3-4-16(12-33)26(19)32/h3-5,10-11,13,18,41H,6-9,14-15,34H2,1-2H3,(H,35,40)
InChIKeyVRUYXCZWTKDQIR-UHFFFAOYSA-N
MW557.61 g/mol
LogP3.86
Rot. Bonds5

About 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile

3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile (PubChem CID 175974364) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile
PubChem CID175974364
Molecular FormulaC30H29F2N7O2
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3c(-c4cccc(C#N)c4F)nc(N4CCC(N)CC4)c4c3CNC4=O)c(F)cc21
InChIInChI=1S/C30H29F2N7O2/c1-30(2,41)15-39-23-11-22(31)20(10-17(23)13-36-39)24-21-14-35-29(40)25(21)28(38-8-6-18(34)7-9-38)37-27(24)19-5-3-4-16(12-33)26(19)32/h3-5,10-11,13,18,41H,6-9,14-15,34H2,1-2H3,(H,35,40)
InChIKeyVRUYXCZWTKDQIR-UHFFFAOYSA-N
XLogP3.86
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile (CID 175974364) is 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3c(-c4cccc(C#N)c4F)nc(N4CCC(N)CC4)c4c3CNC4=O)c(F)cc21.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile?
The InChIKey is VRUYXCZWTKDQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-30(2,41)15-39-23-11-22(31)20(10-17(23)13-36-39)24-21-14-35-29(40)25(21)28(38-8-6-18(34)7-9-38)37-27(24)19-5-3-4-16(12-33)26(19)32/h3-5,10-11,13,18,41H,6-9,14-15,34H2,1-2H3,(H,35,40).
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile has a molecular weight of 557.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 175974364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).