N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

C28H26ClF2N5O4 — CID 166662266

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)CC2)c(-c2cnc3c(c2)C(=O)N(C2CC2)C3)c1
InChIInChI=1S/C28H26ClF2N5O4/c29-28(30,31)40-21-5-1-18(2-6-21)34-26(38)17-12-22(25(33-14-17)35-9-7-20(37)8-10-35)16-11-23-24(32-13-16)15-36(27(23)39)19-3-4-19/h1-2,5-6,11-14,19-20,37H,3-4,7-10,15H2,(H,34,38)
InChIKeyXXOIOETZEUXMJS-UHFFFAOYSA-N
MW570.00 g/mol
LogP4.64
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 166662266) has the molecular formula C28H26ClF2N5O4 and a molecular weight of 570.00 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
PubChem CID166662266
Molecular FormulaC28H26ClF2N5O4
Molecular Weight570.00 g/mol
Exact Mass569.16
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)CC2)c(-c2cnc3c(c2)C(=O)N(C2CC2)C3)c1
InChIInChI=1S/C28H26ClF2N5O4/c29-28(30,31)40-21-5-1-18(2-6-21)34-26(38)17-12-22(25(33-14-17)35-9-7-20(37)8-10-35)16-11-23-24(32-13-16)15-36(27(23)39)19-3-4-19/h1-2,5-6,11-14,19-20,37H,3-4,7-10,15H2,(H,34,38)
InChIKeyXXOIOETZEUXMJS-UHFFFAOYSA-N
XLogP4.64
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.00
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide (CID 166662266) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)CC2)c(-c2cnc3c(c2)C(=O)N(C2CC2)C3)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is XXOIOETZEUXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O4/c29-28(30,31)40-21-5-1-18(2-6-21)34-26(38)17-12-22(25(33-14-17)35-9-7-20(37)8-10-35)16-11-23-24(32-13-16)15-36(27(23)39)19-3-4-19/h1-2,5-6,11-14,19-20,37H,3-4,7-10,15H2,(H,34,38).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 570.00 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 166662266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).