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

C23H24FN9O2 — CID 138703597

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCCn1cnc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1
InChIInChI=1S/C23H24FN9O2/c1-4-32-13-28-22(31-32)30-17-8-18(19-6-5-15-7-14(9-25)10-29-33(15)19)26-11-16(17)21(34)27-12-20(24)23(2,3)35/h5-8,10-11,13,20,35H,4,12H2,1-3H3,(H,27,34)(H,26,30,31)/t20-/m1/s1
InChIKeyFXJLNGKVIUPMLA-HXUWFJFHSA-N
MW477.50 g/mol
LogP2.46
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703597) has the molecular formula C23H24FN9O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703597
Molecular FormulaC23H24FN9O2
Molecular Weight477.50 g/mol
Exact Mass477.20
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCCn1cnc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1
InChIInChI=1S/C23H24FN9O2/c1-4-32-13-28-22(31-32)30-17-8-18(19-6-5-15-7-14(9-25)10-29-33(15)19)26-11-16(17)21(34)27-12-20(24)23(2,3)35/h5-8,10-11,13,20,35H,4,12H2,1-3H3,(H,27,34)(H,26,30,31)/t20-/m1/s1
InChIKeyFXJLNGKVIUPMLA-HXUWFJFHSA-N
XLogP2.46
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Edecesertib
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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703597) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CCn1cnc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is FXJLNGKVIUPMLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24FN9O2/c1-4-32-13-28-22(31-32)30-17-8-18(19-6-5-15-7-14(9-25)10-29-33(15)19)26-11-16(17)21(34)27-12-20(24)23(2,3)35/h5-8,10-11,13,20,35H,4,12H2,1-3H3,(H,27,34)(H,26,30,31)/t20-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.46, 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)-4-[(1-ethyl-1,2,4-triazol-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).