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

C24H28F3N7O2 — CID 138704302

IUPAC4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(N)(CCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C(F)F
InChIInChI=1S/C24H28F3N7O2/c1-23(2,36)20(25)13-32-21(35)16-12-31-18(9-17(16)30-7-6-24(3,29)22(26)27)19-5-4-15-8-14(10-28)11-33-34(15)19/h4-5,8-9,11-12,20,22,36H,6-7,13,29H2,1-3H3,(H,30,31)(H,32,35)/t20-,24?/m1/s1
InChIKeyWKGKKHOQVFFXAW-CGHJUBPDSA-N
MW503.53 g/mol
LogP2.89
Rot. Bonds10

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

4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704302) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704302
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(N)(CCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C(F)F
InChIInChI=1S/C24H28F3N7O2/c1-23(2,36)20(25)13-32-21(35)16-12-31-18(9-17(16)30-7-6-24(3,29)22(26)27)19-5-4-15-8-14(10-28)11-33-34(15)19/h4-5,8-9,11-12,20,22,36H,6-7,13,29H2,1-3H3,(H,30,31)(H,32,35)/t20-,24?/m1/s1
InChIKeyWKGKKHOQVFFXAW-CGHJUBPDSA-N
XLogP2.89
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704302) is 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(N)(CCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C(F)F.
What is the InChIKey of 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is WKGKKHOQVFFXAW-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-23(2,36)20(25)13-32-21(35)16-12-31-18(9-17(16)30-7-6-24(3,29)22(26)27)19-5-4-15-8-14(10-28)11-33-34(15)19/h4-5,8-9,11-12,20,22,36H,6-7,13,29H2,1-3H3,(H,30,31)(H,32,35)/t20-,24?/m1/s1.
What are the key properties of 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4,4-difluoro-3-methylbutyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).