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

C26H22FN7O2 — CID 135307935

IUPAC4-(4-cyanoanilino)-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)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C26H22FN7O2/c1-26(2,36)24(27)15-31-25(35)20-14-30-22(10-21(20)33-18-5-3-16(11-28)4-6-18)23-8-7-19-9-17(12-29)13-32-34(19)23/h3-10,13-14,24,36H,15H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1
InChIKeyBXFRMPBAUDDHGC-XMMPIXPASA-N
MW483.51 g/mol
LogP3.72
Rot. Bonds7

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

4-(4-cyanoanilino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135307935) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanoanilino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID135307935
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name4-(4-cyanoanilino)-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)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C26H22FN7O2/c1-26(2,36)24(27)15-31-25(35)20-14-30-22(10-21(20)33-18-5-3-16(11-28)4-6-18)23-8-7-19-9-17(12-29)13-32-34(19)23/h3-10,13-14,24,36H,15H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1
InChIKeyBXFRMPBAUDDHGC-XMMPIXPASA-N
XLogP3.72
TPSA139.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-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-(4-cyanoanilino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 135307935) is 4-(4-cyanoanilino)-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-(4-cyanoanilino)-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-(4-cyanoanilino)-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)cc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanoanilino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is BXFRMPBAUDDHGC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-26(2,36)24(27)15-31-25(35)20-14-30-22(10-21(20)33-18-5-3-16(11-28)4-6-18)23-8-7-19-9-17(12-29)13-32-34(19)23/h3-10,13-14,24,36H,15H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1.
What are the key properties of 4-(4-cyanoanilino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-(4-cyanoanilino)-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 483.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)-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 135307935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).