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

C25H26FN9O2 — CID 138704152

IUPAC4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CNC2)c1
InChIInChI=1S/C25H26FN9O2/c1-25(2,37)23(26)13-30-24(36)19-12-29-21(22-4-3-17-5-15(7-27)8-32-35(17)22)6-20(19)33-16-9-31-34(14-16)18-10-28-11-18/h3-6,8-9,12,14,18,23,28,37H,10-11,13H2,1-2H3,(H,29,33)(H,30,36)/t23-/m1/s1
InChIKeyGYEJRDBVUOCFLL-HSZRJFAPSA-N
MW503.54 g/mol
LogP2.19
Rot. Bonds8

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

4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704152) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704152
Molecular FormulaC25H26FN9O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CNC2)c1
InChIInChI=1S/C25H26FN9O2/c1-25(2,37)23(26)13-30-24(36)19-12-29-21(22-4-3-17-5-15(7-27)8-32-35(17)22)6-20(19)33-16-9-31-34(14-16)18-10-28-11-18/h3-6,8-9,12,14,18,23,28,37H,10-11,13H2,1-2H3,(H,29,33)(H,30,36)/t23-/m1/s1
InChIKeyGYEJRDBVUOCFLL-HSZRJFAPSA-N
XLogP2.19
TPSA145.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704152) is 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CNC2)c1.
What is the InChIKey of 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is GYEJRDBVUOCFLL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26FN9O2/c1-25(2,37)23(26)13-30-24(36)19-12-29-21(22-4-3-17-5-15(7-27)8-32-35(17)22)6-20(19)33-16-9-31-34(14-16)18-10-28-11-18/h3-6,8-9,12,14,18,23,28,37H,10-11,13H2,1-2H3,(H,29,33)(H,30,36)/t23-/m1/s1.
What are the key properties of 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).