7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C61H58Br3N17O2 — CID 167576092

About 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 167576092) has the molecular formula C61H58Br3N17O2 and a molecular weight of 1300.96 g/mol. Its IUPAC name is 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 167576092
• Molecular Formula: C61H58Br3N17O2
• Molecular Weight: 1300.96 g/mol
• Exact Mass: 1297.25
• IUPAC Name: 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)n1cc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3Br)CC2)cn1.N#Cc1cnn2c(-c3cc(N[C@H]4CCC[C@@H](O)C4)c(Br)cn3)ccc2c1.N#Cc1cnn2c(-c3cc(N[C@H]4CCOC4)c(Br)cn3)ccc2c1
• InChI: InChI=1S/C25H26BrN7.C19H18BrN5O.C17H14BrN5O/c1-16(2)32-15-19(13-29-32)18-3-5-20(6-4-18)31-23-10-24(28-14-22(23)26)25-8-7-21-9-17(11-27)12-30-33(21)25;20-16-11-22-18(8-17(16)24-13-2-1-3-15(26)7-13)19-5-4-14-6-12(9-21)10-23-25(14)19;18-14-9-20-16(6-15(14)22-12-3-4-24-10-12)17-2-1-13-5-11(7-19)8-21-23(13)17/h7-10,12-16,18,20H,3-6H2,1-2H3,(H,28,31);4-6,8,10-11,13,15,26H,1-3,7H2,(H,22,24);1-2,5-6,8-9,12H,3-4,10H2,(H,20,22)/t;13-,15+;12-/m.00/s1
• InChIKey: GNYYNAYXNBGTPO-PSSXIRJTSA-N
• XLogP: 12.92
• TPSA: 245.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.96
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167576092) is 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)n1cc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3Br)CC2)cn1.N#Cc1cnn2c(-c3cc(N[C@H]4CCC[C@@H](O)C4)c(Br)cn3)ccc2c1.N#Cc1cnn2c(-c3cc(N[C@H]4CCOC4)c(Br)cn3)ccc2c1.

What is the InChIKey of 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is GNYYNAYXNBGTPO-PSSXIRJTSA-N. The full InChI is InChI=1S/C25H26BrN7.C19H18BrN5O.C17H14BrN5O/c1-16(2)32-15-19(13-29-32)18-3-5-20(6-4-18)31-23-10-24(28-14-22(23)26)25-8-7-21-9-17(11-27)12-30-33(21)25;20-16-11-22-18(8-17(16)24-13-2-1-3-15(26)7-13)19-5-4-14-6-12(9-21)10-23-25(14)19;18-14-9-20-16(6-15(14)22-12-3-4-24-10-12)17-2-1-13-5-11(7-19)8-21-23(13)17/h7-10,12-16,18,20H,3-6H2,1-2H3,(H,28,31);4-6,8,10-11,13,15,26H,1-3,7H2,(H,22,24);1-2,5-6,8-9,12H,3-4,10H2,(H,20,22)/t;13-,15+;12-/m.00/s1.

What are the key properties of 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 1300.96 g/mol, XLogP of 12.92, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[4-(1-propan-2-ylpyrazol-4-yl)cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 167576092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).