6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide

C28H31F4N7O2 — CID 138704447

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC2(CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C28H31F4N7O2/c1-26(2,41)24(29)14-35-25(40)20-13-34-22(23-4-3-19-7-17(11-33)12-36-39(19)23)8-21(20)37-18-9-27(10-18)5-6-38(15-27)16-28(30,31)32/h3-4,7-8,12-13,18,24,41H,5-6,9-10,14-16H2,1-2H3,(H,34,37)(H,35,40)/t18?,24-,27?/m1/s1
InChIKeyOPBSZKAYSXELBJ-YQXBWWBASA-N
MW573.60 g/mol
LogP3.94
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide (PubChem CID 138704447) has the molecular formula C28H31F4N7O2 and a molecular weight of 573.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
PubChem CID138704447
Molecular FormulaC28H31F4N7O2
Molecular Weight573.60 g/mol
Exact Mass573.25
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC2(CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C28H31F4N7O2/c1-26(2,41)24(29)14-35-25(40)20-13-34-22(23-4-3-19-7-17(11-33)12-36-39(19)23)8-21(20)37-18-9-27(10-18)5-6-38(15-27)16-28(30,31)32/h3-4,7-8,12-13,18,24,41H,5-6,9-10,14-16H2,1-2H3,(H,34,37)(H,35,40)/t18?,24-,27?/m1/s1
InChIKeyOPBSZKAYSXELBJ-YQXBWWBASA-N
XLogP3.94
TPSA118.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide (CID 138704447) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC2(CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide?
The InChIKey is OPBSZKAYSXELBJ-YQXBWWBASA-N. The full InChI is InChI=1S/C28H31F4N7O2/c1-26(2,41)24(29)14-35-25(40)20-13-34-22(23-4-3-19-7-17(11-33)12-36-39(19)23)8-21(20)37-18-9-27(10-18)5-6-38(15-27)16-28(30,31)32/h3-4,7-8,12-13,18,24,41H,5-6,9-10,14-16H2,1-2H3,(H,34,37)(H,35,40)/t18?,24-,27?/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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 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-[[6-(2,2,2-trifluoroethyl)-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).