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

C26H27FN8O3 — CID 138704155

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C26H27FN8O3/c1-26(2,37)24(27)13-30-25(36)20-12-29-22(23-4-3-18-7-16(9-28)10-32-35(18)23)8-21(20)33-17-11-31-34(14-17)19-5-6-38-15-19/h3-4,7-8,10-12,14,19,24,37H,5-6,13,15H2,1-2H3,(H,29,33)(H,30,36)/t19-,24+/m0/s1
InChIKeyOMVPRCPECGEMSI-YADARESESA-N
MW518.55 g/mol
LogP3.01
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138704155) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
PubChem CID138704155
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C26H27FN8O3/c1-26(2,37)24(27)13-30-25(36)20-12-29-22(23-4-3-18-7-16(9-28)10-32-35(18)23)8-21(20)33-17-11-31-34(14-17)19-5-6-38-15-19/h3-4,7-8,10-12,14,19,24,37H,5-6,13,15H2,1-2H3,(H,29,33)(H,30,36)/t19-,24+/m0/s1
InChIKeyOMVPRCPECGEMSI-YADARESESA-N
XLogP3.01
TPSA142.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138704155) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CCOC2)c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is OMVPRCPECGEMSI-YADARESESA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-26(2,37)24(27)13-30-25(36)20-12-29-22(23-4-3-18-7-16(9-28)10-32-35(18)23)8-21(20)33-17-11-31-34(14-17)19-5-6-38-15-19/h3-4,7-8,10-12,14,19,24,37H,5-6,13,15H2,1-2H3,(H,29,33)(H,30,36)/t19-,24+/m0/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).