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

C26H23F3N6O3 — CID 138703595

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cccc(OC(F)F)c1
InChIInChI=1S/C26H23F3N6O3/c1-26(2,37)23(27)14-32-24(36)19-13-31-21(22-7-6-17-8-15(11-30)12-33-35(17)22)10-20(19)34-16-4-3-5-18(9-16)38-25(28)29/h3-10,12-13,23,25,37H,14H2,1-2H3,(H,31,34)(H,32,36)/t23-/m1/s1
InChIKeyFQPXBZQANJLURV-HSZRJFAPSA-N
MW524.50 g/mol
LogP4.45
Rot. Bonds9

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703595) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703595
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cccc(OC(F)F)c1
InChIInChI=1S/C26H23F3N6O3/c1-26(2,37)23(27)14-32-24(36)19-13-31-21(22-7-6-17-8-15(11-30)12-33-35(17)22)10-20(19)34-16-4-3-5-18(9-16)38-25(28)29/h3-10,12-13,23,25,37H,14H2,1-2H3,(H,31,34)(H,32,36)/t23-/m1/s1
InChIKeyFQPXBZQANJLURV-HSZRJFAPSA-N
XLogP4.45
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.45
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)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703595) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cccc(OC(F)F)c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is FQPXBZQANJLURV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-26(2,37)23(27)14-32-24(36)19-13-31-21(22-7-6-17-8-15(11-30)12-33-35(17)22)10-20(19)34-16-4-3-5-18(9-16)38-25(28)29/h3-10,12-13,23,25,37H,14H2,1-2H3,(H,31,34)(H,32,36)/t23-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 4.45, 9 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)-4-[3-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).