7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

C57H71BrN16O — CID 157463404

About 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 157463404) has the molecular formula C57H71BrN16O and a molecular weight of 1076.21 g/mol. Its IUPAC name is 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• PubChem CID: 157463404
• Molecular Formula: C57H71BrN16O
• Molecular Weight: 1076.21 g/mol
• Exact Mass: 1074.52
• IUPAC Name: 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• SMILES: C#CC1CCN(C(C)=O)CC1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-n1cc(C2CCCCC2)nn1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1Br.CN[C@@H]1CCCC[C@H]1NC
• InChI: InChI=1S/C24H26N8.C16H14BrN5.C9H13NO.C8H18N2/c1-16(2)28-21-11-20(23-9-8-19-10-17(12-25)13-27-32(19)23)26-14-24(21)31-15-22(29-30-31)18-6-4-3-5-7-18;1-10(2)21-14-6-15(19-9-13(14)17)16-4-3-12-5-11(7-18)8-20-22(12)16;1-3-9-4-6-10(7-5-9)8(2)11;1-9-7-5-3-4-6-8(7)10-2/h8-11,13-16,18H,3-7H2,1-2H3,(H,26,28);3-6,8-10H,1-2H3,(H,19,21);1,9H,4-7H2,2H3;7-10H,3-6H2,1-2H3/t;;;7-,8-/m...1/s1
• InChIKey: BUEQEHBFJMLJDM-SJMDYLLYSA-N
• XLogP: 10.18
• TPSA: 207.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.21
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The IUPAC name of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 157463404) is 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

What is the SMILES notation for 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The canonical SMILES for 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is C#CC1CCN(C(C)=O)CC1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-n1cc(C2CCCCC2)nn1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1Br.CN[C@@H]1CCCC[C@H]1NC.

What is the InChIKey of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The InChIKey is BUEQEHBFJMLJDM-SJMDYLLYSA-N. The full InChI is InChI=1S/C24H26N8.C16H14BrN5.C9H13NO.C8H18N2/c1-16(2)28-21-11-20(23-9-8-19-10-17(12-25)13-27-32(19)23)26-14-24(21)31-15-22(29-30-31)18-6-4-3-5-7-18;1-10(2)21-14-6-15(19-9-13(14)17)16-4-3-12-5-11(7-18)8-20-22(12)16;1-3-9-4-6-10(7-5-9)8(2)11;1-9-7-5-3-4-6-8(7)10-2/h8-11,13-16,18H,3-7H2,1-2H3,(H,26,28);3-6,8-10H,1-2H3,(H,19,21);1,9H,4-7H2,2H3;7-10H,3-6H2,1-2H3/t;;;7-,8-/m...1/s1.

What are the key properties of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 1076.21 g/mol, XLogP of 10.18, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-(4-cyclohexyltriazol-1-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-(4-ethynylpiperidin-1-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 157463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).