6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide

C87H96F3N21O9 — CID 161449851

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1
InChIInChI=1S/3C29H32FN7O3/c3*1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h3*8-11,13-15,19-20,27,39H,4-7,16H2,1-3H3,(H,33,36)(H,34,38)/t3*19?,20?,27-/m111/s1
InChIKeyWAJQTRCRIJARAE-PEPOCRSXSA-N
MW1636.86 g/mol
LogP13.62
Rot. Bonds24

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 161449851) has the molecular formula C87H96F3N21O9 and a molecular weight of 1636.86 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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID161449851
Molecular FormulaC87H96F3N21O9
Molecular Weight1636.86 g/mol
Exact Mass1635.77
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1
InChIInChI=1S/3C29H32FN7O3/c3*1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h3*8-11,13-15,19-20,27,39H,4-7,16H2,1-3H3,(H,33,36)(H,34,38)/t3*19?,20?,27-/m111/s1
InChIKeyWAJQTRCRIJARAE-PEPOCRSXSA-N
XLogP13.62
TPSA424.11 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001636.86
LogP ≤ 513.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

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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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (CID 161449851) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is WAJQTRCRIJARAE-PEPOCRSXSA-N. The full InChI is InChI=1S/3C29H32FN7O3/c3*1-17-32-15-26(40-17)19-4-6-20(7-5-19)36-23-11-24(25-9-8-21-10-18(12-31)13-35-37(21)25)33-14-22(23)28(38)34-16-27(30)29(2,3)39/h3*8-11,13-15,19-20,27,39H,4-7,16H2,1-3H3,(H,33,36)(H,34,38)/t3*19?,20?,27-/m111/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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 1636.86 g/mol, XLogP of 13.62, 24 rotatable bonds, 9 hydrogen bond donors, and 27 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-(2-methyl-1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 161449851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).