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

C27H32FN7O3 — CID 138703554

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
SMILESCCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C27H32FN7O3/c1-4-25(36)31-12-16-7-18(8-16)34-21-10-22(23-6-5-19-9-17(11-29)13-33-35(19)23)30-14-20(21)26(37)32-15-24(28)27(2,3)38/h5-6,9-10,13-14,16,18,24,38H,4,7-8,12,15H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,18?,24-/m1/s1
InChIKeyHJMOPHCHFGXVHM-HJMRYINQSA-N
MW521.60 g/mol
LogP2.82
Rot. Bonds10

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703554) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]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-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
PubChem CID138703554
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
SMILESCCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C27H32FN7O3/c1-4-25(36)31-12-16-7-18(8-16)34-21-10-22(23-6-5-19-9-17(11-29)13-33-35(19)23)30-14-20(21)26(37)32-15-24(28)27(2,3)38/h5-6,9-10,13-14,16,18,24,38H,4,7-8,12,15H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,18?,24-/m1/s1
InChIKeyHJMOPHCHFGXVHM-HJMRYINQSA-N
XLogP2.82
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.82
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-[[3-[(propanoylamino)methyl]cyclobutyl]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-[[3-[(propanoylamino)methyl]cyclobutyl]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-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide (CID 138703554) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]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-[[3-[(propanoylamino)methyl]cyclobutyl]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-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide is CCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
The InChIKey is HJMOPHCHFGXVHM-HJMRYINQSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-4-25(36)31-12-16-7-18(8-16)34-21-10-22(23-6-5-19-9-17(11-29)13-33-35(19)23)30-14-20(21)26(37)32-15-24(28)27(2,3)38/h5-6,9-10,13-14,16,18,24,38H,4,7-8,12,15H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,18?,24-/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-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.82, 10 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-[[3-[(propanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).