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

C30H32FN7O3 — CID 138703464

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-[(2-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide
SMILESCC(C)C(=O)NCc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C30H32FN7O3/c1-18(2)28(39)34-14-19-5-7-21(8-6-19)37-24-12-25(26-10-9-22-11-20(13-32)15-36-38(22)26)33-16-23(24)29(40)35-17-27(31)30(3,4)41/h5-12,15-16,18,27,41H,14,17H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)/t27-/m1/s1
InChIKeyAZNOPGDAHPSFJV-HHHXNRCGSA-N
MW557.63 g/mol
LogP4.12
Rot. Bonds10

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-[(2-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide (PubChem CID 138703464) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 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-methylpropanoylamino)methyl]anilino]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-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide
PubChem CID138703464
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-[(2-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide
SMILESCC(C)C(=O)NCc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C30H32FN7O3/c1-18(2)28(39)34-14-19-5-7-21(8-6-19)37-24-12-25(26-10-9-22-11-20(13-32)15-36-38(22)26)33-16-23(24)29(40)35-17-27(31)30(3,4)41/h5-12,15-16,18,27,41H,14,17H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)/t27-/m1/s1
InChIKeyAZNOPGDAHPSFJV-HHHXNRCGSA-N
XLogP4.12
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.12
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-[4-[(2-methylpropanoylamino)methyl]anilino]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-[4-[(2-methylpropanoylamino)methyl]anilino]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-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide (CID 138703464) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-[(2-methylpropanoylamino)methyl]anilino]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-methylpropanoylamino)methyl]anilino]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-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide is CC(C)C(=O)NCc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1.
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-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide?
The InChIKey is AZNOPGDAHPSFJV-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-18(2)28(39)34-14-19-5-7-21(8-6-19)37-24-12-25(26-10-9-22-11-20(13-32)15-36-38(22)26)33-16-23(24)29(40)35-17-27(31)30(3,4)41/h5-12,15-16,18,27,41H,14,17H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)/t27-/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-[4-[(2-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-[(2-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 4.12, 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-[4-[(2-methylpropanoylamino)methyl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138703464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).