6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide

C33H34N8O3 — CID 138703589

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide
SMILESCN1CCOc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC3CCC(NC(=O)C4CC4)CC3)ccc21
InChIInChI=1S/C33H34N8O3/c1-40-12-13-44-31-15-24(8-10-30(31)40)37-27-16-28(29-11-9-25-14-20(17-34)18-36-41(25)29)35-19-26(27)33(43)39-23-6-4-22(5-7-23)38-32(42)21-2-3-21/h8-11,14-16,18-19,21-23H,2-7,12-13H2,1H3,(H,35,37)(H,38,42)(H,39,43)
InChIKeyXTOPVIAUFNVCIN-UHFFFAOYSA-N
MW590.69 g/mol
LogP4.41
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide (PubChem CID 138703589) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide
PubChem CID138703589
Molecular FormulaC33H34N8O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide
SMILESCN1CCOc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC3CCC(NC(=O)C4CC4)CC3)ccc21
InChIInChI=1S/C33H34N8O3/c1-40-12-13-44-31-15-24(8-10-30(31)40)37-27-16-28(29-11-9-25-14-20(17-34)18-36-41(25)29)35-19-26(27)33(43)39-23-6-4-22(5-7-23)38-32(42)21-2-3-21/h8-11,14-16,18-19,21-23H,2-7,12-13H2,1H3,(H,35,37)(H,38,42)(H,39,43)
InChIKeyXTOPVIAUFNVCIN-UHFFFAOYSA-N
XLogP4.41
TPSA136.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide (CID 138703589) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide is CN1CCOc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC3CCC(NC(=O)C4CC4)CC3)ccc21.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide?
The InChIKey is XTOPVIAUFNVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-40-12-13-44-31-15-24(8-10-30(31)40)37-27-16-28(29-11-9-25-14-20(17-34)18-36-41(25)29)35-19-26(27)33(43)39-23-6-4-22(5-7-23)38-32(42)21-2-3-21/h8-11,14-16,18-19,21-23H,2-7,12-13H2,1H3,(H,35,37)(H,38,42)(H,39,43).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(cyclopropanecarbonylamino)cyclohexyl]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).