6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide

C28H33FN6O3 — CID 138704461

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
SMILESCOC(C)(C)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2
InChIInChI=1S/C28H33FN6O3/c1-26(2,38-3)24(29)17-32-25(36)20-16-31-22(23-5-4-19-12-18(14-30)15-33-35(19)23)13-21(20)34-27-6-9-28(37,10-7-27)11-8-27/h4-5,12-13,15-16,24,37H,6-11,17H2,1-3H3,(H,31,34)(H,32,36)/t24-,27?,28?/m1/s1
InChIKeyXALUBUSUHZQDAO-CGRGFOQSSA-N
MW520.61 g/mol
LogP4.01
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (PubChem CID 138704461) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
PubChem CID138704461
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
SMILESCOC(C)(C)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2
InChIInChI=1S/C28H33FN6O3/c1-26(2,38-3)24(29)17-32-25(36)20-16-31-22(23-5-4-19-12-18(14-30)15-33-35(19)23)13-21(20)34-27-6-9-28(37,10-7-27)11-8-27/h4-5,12-13,15-16,24,37H,6-11,17H2,1-3H3,(H,31,34)(H,32,36)/t24-,27?,28?/m1/s1
InChIKeyXALUBUSUHZQDAO-CGRGFOQSSA-N
XLogP4.01
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)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-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (CID 138704461) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is COC(C)(C)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?
The InChIKey is XALUBUSUHZQDAO-CGRGFOQSSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-26(2,38-3)24(29)17-32-25(36)20-16-31-22(23-5-4-19-12-18(14-30)15-33-35(19)23)13-21(20)34-27-6-9-28(37,10-7-27)11-8-27/h4-5,12-13,15-16,24,37H,6-11,17H2,1-3H3,(H,31,34)(H,32,36)/t24-,27?,28?/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxy-3-methylbutyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).