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

C29H27FN8O2 — CID 138704054

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C29H27FN8O2/c1-29(2,40)27(30)16-34-28(39)22-14-33-24(25-9-8-21-10-18(12-31)13-35-38(21)25)11-23(22)36-20-6-4-19(5-7-20)26-15-32-17-37(26)3/h4-11,13-15,17,27,40H,16H2,1-3H3,(H,33,36)(H,34,39)/t27-/m1/s1
InChIKeyIRLNWWQUECHLFJ-HHHXNRCGSA-N
MW538.59 g/mol
LogP4.25
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704054) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide
PubChem CID138704054
Molecular FormulaC29H27FN8O2
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C29H27FN8O2/c1-29(2,40)27(30)16-34-28(39)22-14-33-24(25-9-8-21-10-18(12-31)13-35-38(21)25)11-23(22)36-20-6-4-19(5-7-20)26-15-32-17-37(26)3/h4-11,13-15,17,27,40H,16H2,1-3H3,(H,33,36)(H,34,39)/t27-/m1/s1
InChIKeyIRLNWWQUECHLFJ-HHHXNRCGSA-N
XLogP4.25
TPSA133.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide (CID 138704054) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide is Cn1cncc1-c1ccc(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-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide?
The InChIKey is IRLNWWQUECHLFJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-29(2,40)27(30)16-34-28(39)22-14-33-24(25-9-8-21-10-18(12-31)13-35-38(21)25)11-23(22)36-20-6-4-19(5-7-20)26-15-32-17-37(26)3/h4-11,13-15,17,27,40H,16H2,1-3H3,(H,33,36)(H,34,39)/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-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-methylimidazol-4-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).