7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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

C59H52Br3F2N17O2 — CID 164990824

About 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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 (PubChem CID 164990824) has the molecular formula C59H52Br3F2N17O2 and a molecular weight of 1308.89 g/mol. Its IUPAC name is 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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.

Molecular Properties

• Compound Name: 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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
• PubChem CID: 164990824
• Molecular Formula: C59H52Br3F2N17O2
• Molecular Weight: 1308.89 g/mol
• Exact Mass: 1305.20
• IUPAC Name: 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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
• SMILES: N#Cc1cnn2c(-c3cc(NC4CCC(c5cnn(C(F)F)c5)CC4)c(Br)cn3)ccc2c1.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/C23H20BrF2N7.C19H18BrN5O.C17H14BrN5O/c24-19-12-28-21(22-6-5-18-7-14(9-27)10-30-33(18)22)8-20(19)31-17-3-1-15(2-4-17)16-11-29-32(13-16)23(25)26;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/h5-8,10-13,15,17,23H,1-4H2,(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: GVEOERYYUASLKJ-PSSXIRJTSA-N
• XLogP: 12.74
• 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	1308.89
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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?

The IUPAC name of 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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 (CID 164990824) is 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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.

What is the SMILES notation for 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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?

The canonical SMILES for 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-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 is N#Cc1cnn2c(-c3cc(NC4CCC(c5cnn(C(F)F)c5)CC4)c(Br)cn3)ccc2c1.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-[[4-[1-(difluoromethyl)pyrazol-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?

The InChIKey is GVEOERYYUASLKJ-PSSXIRJTSA-N. The full InChI is InChI=1S/C23H20BrF2N7.C19H18BrN5O.C17H14BrN5O/c24-19-12-28-21(22-6-5-18-7-14(9-27)10-30-33(18)22)8-20(19)31-17-3-1-15(2-4-17)16-11-29-32(13-16)23(25)26;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/h5-8,10-13,15,17,23H,1-4H2,(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-[[4-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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 has a molecular weight of 1308.89 g/mol, XLogP of 12.74, 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-[[4-[1-(difluoromethyl)pyrazol-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 is sourced from PubChem (CID 164990824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).