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

C33H39FN8O3 — CID 146382162

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1
InChIInChI=1S/C33H39FN8O3/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43)
InChIKeyYLIIFFSGBOJJFS-UHFFFAOYSA-N
MW614.73 g/mol
LogP5.14
Rot. Bonds9

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 146382162) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID146382162
Molecular FormulaC33H39FN8O3
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1
InChIInChI=1S/C33H39FN8O3/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43)
InChIKeyYLIIFFSGBOJJFS-UHFFFAOYSA-N
XLogP5.14
TPSA142.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide (CID 146382162) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is YLIIFFSGBOJJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 614.73 g/mol, XLogP of 5.14, 9 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-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 146382162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).