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

C26H26F3N9O2 — CID 138704476

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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(C2CNCC2(F)F)c1
InChIInChI=1S/C26H26F3N9O2/c1-25(2,40)22(27)11-33-24(39)18-10-32-20(21-4-3-17-5-15(7-30)8-35-38(17)21)6-19(18)36-16-9-34-37(13-16)23-12-31-14-26(23,28)29/h3-6,8-10,13,22-23,31,40H,11-12,14H2,1-2H3,(H,32,36)(H,33,39)/t22-,23?/m1/s1
InChIKeyQLAKZWWJUFABDK-WTQRLHSKSA-N
MW553.55 g/mol
LogP2.83
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704476) has the molecular formula C26H26F3N9O2 and a molecular weight of 553.55 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704476
Molecular FormulaC26H26F3N9O2
Molecular Weight553.55 g/mol
Exact Mass553.22
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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(C2CNCC2(F)F)c1
InChIInChI=1S/C26H26F3N9O2/c1-25(2,40)22(27)11-33-24(39)18-10-32-20(21-4-3-17-5-15(7-30)8-35-38(17)21)6-19(18)36-16-9-34-37(13-16)23-12-31-14-26(23,28)29/h3-6,8-10,13,22-23,31,40H,11-12,14H2,1-2H3,(H,32,36)(H,33,39)/t22-,23?/m1/s1
InChIKeyQLAKZWWJUFABDK-WTQRLHSKSA-N
XLogP2.83
TPSA145.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704476) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)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(C2CNCC2(F)F)c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is QLAKZWWJUFABDK-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H26F3N9O2/c1-25(2,40)22(27)11-33-24(39)18-10-32-20(21-4-3-17-5-15(7-30)8-35-38(17)21)6-19(18)36-16-9-34-37(13-16)23-12-31-14-26(23,28)29/h3-6,8-10,13,22-23,31,40H,11-12,14H2,1-2H3,(H,32,36)(H,33,39)/t22-,23?/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)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-(4,4-difluoropyrrolidin-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(4,4-difluoropyrrolidin-3-yl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).