[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid

C26H27F2N9O3 — CID 146345328

IUPAC[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
SMILESCC(C)(O)[C@H](F)Cn1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(CNC(=O)O)C2)c1F
InChIInChI=1S/C26H27F2N9O3/c1-26(2,40)22(27)13-36-24(28)23(34-35-36)18-12-30-20(21-4-3-17-7-15(9-29)11-32-37(17)21)8-19(18)33-16-5-14(6-16)10-31-25(38)39/h3-4,7-8,11-12,14,16,22,31,40H,5-6,10,13H2,1-2H3,(H,30,33)(H,38,39)/t14?,16?,22-/m1/s1
InChIKeyISWFLDJRIXXZEO-SDDNFHFQSA-N
MW551.56 g/mol
LogP3.23
Rot. Bonds9

About [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid (PubChem CID 146345328) has the molecular formula C26H27F2N9O3 and a molecular weight of 551.56 g/mol. Its IUPAC name is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
PubChem CID146345328
Molecular FormulaC26H27F2N9O3
Molecular Weight551.56 g/mol
Exact Mass551.22
IUPAC Name[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
SMILESCC(C)(O)[C@H](F)Cn1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(CNC(=O)O)C2)c1F
InChIInChI=1S/C26H27F2N9O3/c1-26(2,40)22(27)13-36-24(28)23(34-35-36)18-12-30-20(21-4-3-17-7-15(9-29)11-32-37(17)21)8-19(18)33-16-5-14(6-16)10-31-25(38)39/h3-4,7-8,11-12,14,16,22,31,40H,5-6,10,13H2,1-2H3,(H,30,33)(H,38,39)/t14?,16?,22-/m1/s1
InChIKeyISWFLDJRIXXZEO-SDDNFHFQSA-N
XLogP3.23
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
The IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid (CID 146345328) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid.
What is the SMILES notation for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
The canonical SMILES for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid is CC(C)(O)[C@H](F)Cn1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(CNC(=O)O)C2)c1F.
What is the InChIKey of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
The InChIKey is ISWFLDJRIXXZEO-SDDNFHFQSA-N. The full InChI is InChI=1S/C26H27F2N9O3/c1-26(2,40)22(27)13-36-24(28)23(34-35-36)18-12-30-20(21-4-3-17-7-15(9-29)11-32-37(17)21)8-19(18)33-16-5-14(6-16)10-31-25(38)39/h3-4,7-8,11-12,14,16,22,31,40H,5-6,10,13H2,1-2H3,(H,30,33)(H,38,39)/t14?,16?,22-/m1/s1.
What are the key properties of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid has a molecular weight of 551.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid is sourced from PubChem (CID 146345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).