4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H23FN8O2 — CID 138703400

IUPAC4-(3H-benzimidazol-5-ylamino)-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)cc1Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C26H23FN8O2/c1-26(2,37)24(27)13-30-25(36)18-12-29-22(23-6-4-17-7-15(10-28)11-33-35(17)23)9-20(18)34-16-3-5-19-21(8-16)32-14-31-19/h3-9,11-12,14,24,37H,13H2,1-2H3,(H,29,34)(H,30,36)(H,31,32)/t24-/m1/s1
InChIKeyZZCLRENQIJFDPX-XMMPIXPASA-N
MW498.52 g/mol
LogP3.73
Rot. Bonds7

About 4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703400) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703400
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name4-(3H-benzimidazol-5-ylamino)-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)cc1Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C26H23FN8O2/c1-26(2,37)24(27)13-30-25(36)18-12-29-22(23-6-4-17-7-15(10-28)11-33-35(17)23)9-20(18)34-16-3-5-19-21(8-16)32-14-31-19/h3-9,11-12,14,24,37H,13H2,1-2H3,(H,29,34)(H,30,36)(H,31,32)/t24-/m1/s1
InChIKeyZZCLRENQIJFDPX-XMMPIXPASA-N
XLogP3.73
TPSA144.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-ylamino)-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-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703400) is 4-(3H-benzimidazol-5-ylamino)-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-(3H-benzimidazol-5-ylamino)-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-(3H-benzimidazol-5-ylamino)-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)cc1Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is ZZCLRENQIJFDPX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-26(2,37)24(27)13-30-25(36)18-12-29-22(23-6-4-17-7-15(10-28)11-33-35(17)23)9-20(18)34-16-3-5-19-21(8-16)32-14-31-19/h3-9,11-12,14,24,37H,13H2,1-2H3,(H,29,34)(H,30,36)(H,31,32)/t24-/m1/s1.
What are the key properties of 4-(3H-benzimidazol-5-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-(3H-benzimidazol-5-ylamino)-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 498.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-ylamino)-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 138703400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).