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

C26H23FN8O2 — CID 138703932

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H23FN8O2/c1-26(2,37)24(27)14-30-25(36)19-13-29-22(23-6-5-18-7-15(10-28)11-32-35(18)23)9-21(19)33-17-4-3-16-12-31-34-20(16)8-17/h3-9,11-13,24,37H,14H2,1-2H3,(H,29,33)(H,30,36)(H,31,34)/t24-/m1/s1
InChIKeyTXSDUEKODTYHKT-XMMPIXPASA-N
MW498.52 g/mol
LogP3.73
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide (PubChem CID 138703932) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide
PubChem CID138703932
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H23FN8O2/c1-26(2,37)24(27)14-30-25(36)19-13-29-22(23-6-5-18-7-15(10-28)11-32-35(18)23)9-21(19)33-17-4-3-16-12-31-34-20(16)8-17/h3-9,11-13,24,37H,14H2,1-2H3,(H,29,33)(H,30,36)(H,31,34)/t24-/m1/s1
InChIKeyTXSDUEKODTYHKT-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

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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-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide (CID 138703932) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
The InChIKey is TXSDUEKODTYHKT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-26(2,37)24(27)14-30-25(36)19-13-29-22(23-6-5-18-7-15(10-28)11-32-35(18)23)9-21(19)33-17-4-3-16-12-31-34-20(16)8-17/h3-9,11-13,24,37H,14H2,1-2H3,(H,29,33)(H,30,36)(H,31,34)/t24-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)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 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1H-indazol-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138703932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).