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

C26H25FN6O3 — CID 138703708

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methoxyanilino)pyridine-3-carboxamide
SMILESCOc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C26H25FN6O3/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(11-21(20)32-17-4-7-19(36-3)8-5-17)23-9-6-18-10-16(12-28)13-31-33(18)23/h4-11,13-14,24,35H,15H2,1-3H3,(H,29,32)(H,30,34)/t24-/m1/s1
InChIKeyDCPLHTPYDLSJBD-XMMPIXPASA-N
MW488.52 g/mol
LogP3.86
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methoxyanilino)pyridine-3-carboxamide (PubChem CID 138703708) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 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-methoxyanilino)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-methoxyanilino)pyridine-3-carboxamide
PubChem CID138703708
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methoxyanilino)pyridine-3-carboxamide
SMILESCOc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C26H25FN6O3/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(11-21(20)32-17-4-7-19(36-3)8-5-17)23-9-6-18-10-16(12-28)13-31-33(18)23/h4-11,13-14,24,35H,15H2,1-3H3,(H,29,32)(H,30,34)/t24-/m1/s1
InChIKeyDCPLHTPYDLSJBD-XMMPIXPASA-N
XLogP3.86
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methoxyanilino)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-methoxyanilino)pyridine-3-carboxamide (CID 138703708) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methoxyanilino)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-methoxyanilino)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-methoxyanilino)pyridine-3-carboxamide is COc1ccc(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-methoxyanilino)pyridine-3-carboxamide?
The InChIKey is DCPLHTPYDLSJBD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(11-21(20)32-17-4-7-19(36-3)8-5-17)23-9-6-18-10-16(12-28)13-31-33(18)23/h4-11,13-14,24,35H,15H2,1-3H3,(H,29,32)(H,30,34)/t24-/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-methoxyanilino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methoxyanilino)pyridine-3-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 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-methoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 138703708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).