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

C25H29FN6O3 — CID 138704257

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC1(C)OCCC1Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C25H29FN6O3/c1-24(2,34)21(26)14-29-23(33)17-13-28-19(10-18(17)31-22-7-8-35-25(22,3)4)20-6-5-16-9-15(11-27)12-30-32(16)20/h5-6,9-10,12-13,21-22,34H,7-8,14H2,1-4H3,(H,28,31)(H,29,33)/t21-,22?/m1/s1
InChIKeyHHYBHBZRPVPFGV-ZMFCMNQTSA-N
MW480.54 g/mol
LogP3.09
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704257) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-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-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704257
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC1(C)OCCC1Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C25H29FN6O3/c1-24(2,34)21(26)14-29-23(33)17-13-28-19(10-18(17)31-22-7-8-35-25(22,3)4)20-6-5-16-9-15(11-27)12-30-32(16)20/h5-6,9-10,12-13,21-22,34H,7-8,14H2,1-4H3,(H,28,31)(H,29,33)/t21-,22?/m1/s1
InChIKeyHHYBHBZRPVPFGV-ZMFCMNQTSA-N
XLogP3.09
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.09
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-[(2,2-dimethyloxolan-3-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-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704257) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-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-[(2,2-dimethyloxolan-3-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-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC1(C)OCCC1Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is HHYBHBZRPVPFGV-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-24(2,34)21(26)14-29-23(33)17-13-28-19(10-18(17)31-22-7-8-35-25(22,3)4)20-6-5-16-9-15(11-27)12-30-32(16)20/h5-6,9-10,12-13,21-22,34H,7-8,14H2,1-4H3,(H,28,31)(H,29,33)/t21-,22?/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.09, 7 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-[(2,2-dimethyloxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).