6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide

C25H25N7O3S — CID 138704163

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N7O3S/c1-16(2)31-22-12-23(24-8-5-19-11-18(13-26)14-30-32(19)24)29-15-21(22)25(33)28-10-9-17-3-6-20(7-4-17)36(27,34)35/h3-8,11-12,14-16H,9-10H2,1-2H3,(H,28,33)(H,29,31)(H2,27,34,35)
InChIKeyXIWTYZOYYFTYTR-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.71
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 138704163) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
PubChem CID138704163
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N7O3S/c1-16(2)31-22-12-23(24-8-5-19-11-18(13-26)14-30-32(19)24)29-15-21(22)25(33)28-10-9-17-3-6-20(7-4-17)36(27,34)35/h3-8,11-12,14-16H,9-10H2,1-2H3,(H,28,33)(H,29,31)(H2,27,34,35)
InChIKeyXIWTYZOYYFTYTR-UHFFFAOYSA-N
XLogP2.71
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.71
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-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide (CID 138704163) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is XIWTYZOYYFTYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-16(2)31-22-12-23(24-8-5-19-11-18(13-26)14-30-32(19)24)29-15-21(22)25(33)28-10-9-17-3-6-20(7-4-17)36(27,34)35/h3-8,11-12,14-16H,9-10H2,1-2H3,(H,28,33)(H,29,31)(H2,27,34,35).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 2.71, 8 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-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).