6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide

C28H29FN8O3 — CID 138704119

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C28H29FN8O3/c1-28(2,39)25(29)17-33-27(38)21-16-31-23(24-5-4-20-11-18(13-30)14-34-37(20)24)12-22(21)35-19-3-6-26(32-15-19)36-7-9-40-10-8-36/h3-6,11-12,14-16,25,39H,7-10,17H2,1-2H3,(H,31,35)(H,33,38)/t25-/m1/s1
InChIKeyDYKVZROIBZTUMG-RUZDIDTESA-N
MW544.59 g/mol
LogP3.08
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 138704119) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide
PubChem CID138704119
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C28H29FN8O3/c1-28(2,39)25(29)17-33-27(38)21-16-31-23(24-5-4-20-11-18(13-30)14-34-37(20)24)12-22(21)35-19-3-6-26(32-15-19)36-7-9-40-10-8-36/h3-6,11-12,14-16,25,39H,7-10,17H2,1-2H3,(H,31,35)(H,33,38)/t25-/m1/s1
InChIKeyDYKVZROIBZTUMG-RUZDIDTESA-N
XLogP3.08
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide (CID 138704119) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide?
The InChIKey is DYKVZROIBZTUMG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-28(2,39)25(29)17-33-27(38)21-16-31-23(24-5-4-20-11-18(13-30)14-34-37(20)24)12-22(21)35-19-3-6-26(32-15-19)36-7-9-40-10-8-36/h3-6,11-12,14-16,25,39H,7-10,17H2,1-2H3,(H,31,35)(H,33,38)/t25-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).