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

C27H25FN8O2 — CID 138704376

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide
SMILESCc1[nH]nc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)ccc12
InChIInChI=1S/C27H25FN8O2/c1-15-19-6-4-17(9-22(19)35-34-15)33-21-10-23(24-7-5-18-8-16(11-29)12-32-36(18)24)30-13-20(21)26(37)31-14-25(28)27(2,3)38/h4-10,12-13,25,38H,14H2,1-3H3,(H,30,33)(H,31,37)(H,34,35)/t25-/m1/s1
InChIKeyKGMZICYYCIMTQA-RUZDIDTESA-N
MW512.55 g/mol
LogP4.04
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide (PubChem CID 138704376) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 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-methyl-2H-indazol-6-yl)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-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide
PubChem CID138704376
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide
SMILESCc1[nH]nc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)ccc12
InChIInChI=1S/C27H25FN8O2/c1-15-19-6-4-17(9-22(19)35-34-15)33-21-10-23(24-7-5-18-8-16(11-29)12-32-36(18)24)30-13-20(21)26(37)31-14-25(28)27(2,3)38/h4-10,12-13,25,38H,14H2,1-3H3,(H,30,33)(H,31,37)(H,34,35)/t25-/m1/s1
InChIKeyKGMZICYYCIMTQA-RUZDIDTESA-N
XLogP4.04
TPSA144.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.04
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-methyl-2H-indazol-6-yl)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-methyl-2H-indazol-6-yl)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-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide (CID 138704376) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyl-2H-indazol-6-yl)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-methyl-2H-indazol-6-yl)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-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide is Cc1[nH]nc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)ccc12.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide?
The InChIKey is KGMZICYYCIMTQA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-15-19-6-4-17(9-22(19)35-34-15)33-21-10-23(24-7-5-18-8-16(11-29)12-32-36(18)24)30-13-20(21)26(37)31-14-25(28)27(2,3)38/h4-10,12-13,25,38H,14H2,1-3H3,(H,30,33)(H,31,37)(H,34,35)/t25-/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-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 4.04, 7 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-methyl-2H-indazol-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).