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

C23H21F3N8O2 — CID 138704144

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C(F)F)c1
InChIInChI=1S/C23H21F3N8O2/c1-23(2,36)20(24)11-29-21(35)16-10-28-18(6-17(16)32-14-9-30-33(12-14)22(25)26)19-4-3-15-5-13(7-27)8-31-34(15)19/h3-6,8-10,12,20,22,36H,11H2,1-2H3,(H,28,32)(H,29,35)/t20-/m1/s1
InChIKeyKBXFTINVBWYEIQ-HXUWFJFHSA-N
MW498.47 g/mol
LogP3.44
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704144) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704144
Molecular FormulaC23H21F3N8O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C(F)F)c1
InChIInChI=1S/C23H21F3N8O2/c1-23(2,36)20(24)11-29-21(35)16-10-28-18(6-17(16)32-14-9-30-33(12-14)22(25)26)19-4-3-15-5-13(7-27)8-31-34(15)19/h3-6,8-10,12,20,22,36H,11H2,1-2H3,(H,28,32)(H,29,35)/t20-/m1/s1
InChIKeyKBXFTINVBWYEIQ-HXUWFJFHSA-N
XLogP3.44
TPSA133.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]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)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-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-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704144) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-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-[[1-(difluoromethyl)pyrazol-4-yl]amino]-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-[[1-(difluoromethyl)pyrazol-4-yl]amino]-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)cc1Nc1cnn(C(F)F)c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is KBXFTINVBWYEIQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c1-23(2,36)20(24)11-29-21(35)16-10-28-18(6-17(16)32-14-9-30-33(12-14)22(25)26)19-4-3-15-5-13(7-27)8-31-34(15)19/h3-6,8-10,12,20,22,36H,11H2,1-2H3,(H,28,32)(H,29,35)/t20-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 3.44, 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)-4-[[1-(difluoromethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).