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

C28H25FN8O2 — CID 138704490

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C28H25FN8O2/c1-28(2,39)26(29)16-32-27(38)22-15-31-24(25-8-7-21-9-17(11-30)12-35-37(21)25)10-23(22)36-20-5-3-18(4-6-20)19-13-33-34-14-19/h3-10,12-15,26,39H,16H2,1-2H3,(H,31,36)(H,32,38)(H,33,34)/t26-/m1/s1
InChIKeyZKTZZESCKQNMTH-AREMUKBSSA-N
MW524.56 g/mol
LogP4.24
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704490) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide
PubChem CID138704490
Molecular FormulaC28H25FN8O2
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C28H25FN8O2/c1-28(2,39)26(29)16-32-27(38)22-15-31-24(25-8-7-21-9-17(11-30)12-35-37(21)25)10-23(22)36-20-5-3-18(4-6-20)19-13-33-34-14-19/h3-10,12-15,26,39H,16H2,1-2H3,(H,31,36)(H,32,38)(H,33,34)/t26-/m1/s1
InChIKeyZKTZZESCKQNMTH-AREMUKBSSA-N
XLogP4.24
TPSA144.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-[4-(1H-pyrazol-4-yl)anilino]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-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide (CID 138704490) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]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-[4-(1H-pyrazol-4-yl)anilino]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-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide?
The InChIKey is ZKTZZESCKQNMTH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25FN8O2/c1-28(2,39)26(29)16-32-27(38)22-15-31-24(25-8-7-21-9-17(11-30)12-35-37(21)25)10-23(22)36-20-5-3-18(4-6-20)19-13-33-34-14-19/h3-10,12-15,26,39H,16H2,1-2H3,(H,31,36)(H,32,38)(H,33,34)/t26-/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-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 4.24, 8 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-[4-(1H-pyrazol-4-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).