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

C26H30FN7O2 — CID 138703587

IUPAC4-(6-azaspiro[3.4]octan-2-ylamino)-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)cc1NC1CC2(CCNC2)C1
InChIInChI=1S/C26H30FN7O2/c1-25(2,36)23(27)14-31-24(35)19-13-30-21(22-4-3-18-7-16(11-28)12-32-34(18)22)8-20(19)33-17-9-26(10-17)5-6-29-15-26/h3-4,7-8,12-13,17,23,29,36H,5-6,9-10,14-15H2,1-2H3,(H,30,33)(H,31,35)/t17?,23-,26?/m1/s1
InChIKeyOVJNYCDLHSYKAX-UQBHCSHASA-N
MW491.57 g/mol
LogP2.66
Rot. Bonds7

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

4-(6-azaspiro[3.4]octan-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703587) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-(6-azaspiro[3.4]octan-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(6-azaspiro[3.4]octan-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703587
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name4-(6-azaspiro[3.4]octan-2-ylamino)-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)cc1NC1CC2(CCNC2)C1
InChIInChI=1S/C26H30FN7O2/c1-25(2,36)23(27)14-31-24(35)19-13-30-21(22-4-3-18-7-16(11-28)12-32-34(18)22)8-20(19)33-17-9-26(10-17)5-6-29-15-26/h3-4,7-8,12-13,17,23,29,36H,5-6,9-10,14-15H2,1-2H3,(H,30,33)(H,31,35)/t17?,23-,26?/m1/s1
InChIKeyOVJNYCDLHSYKAX-UQBHCSHASA-N
XLogP2.66
TPSA127.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylamino)-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-(6-azaspiro[3.4]octan-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703587) is 4-(6-azaspiro[3.4]octan-2-ylamino)-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-(6-azaspiro[3.4]octan-2-ylamino)-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-(6-azaspiro[3.4]octan-2-ylamino)-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)cc1NC1CC2(CCNC2)C1.
What is the InChIKey of 4-(6-azaspiro[3.4]octan-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is OVJNYCDLHSYKAX-UQBHCSHASA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-25(2,36)23(27)14-31-24(35)19-13-30-21(22-4-3-18-7-16(11-28)12-32-34(18)22)8-20(19)33-17-9-26(10-17)5-6-29-15-26/h3-4,7-8,12-13,17,23,29,36H,5-6,9-10,14-15H2,1-2H3,(H,30,33)(H,31,35)/t17?,23-,26?/m1/s1.
What are the key properties of 4-(6-azaspiro[3.4]octan-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-(6-azaspiro[3.4]octan-2-ylamino)-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 491.57 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[3.4]octan-2-ylamino)-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 138703587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).