3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one

C88H91Cl3F4N32O5 — CID 159084792

About 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one

3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one (PubChem CID 159084792) has the molecular formula C88H91Cl3F4N32O5 and a molecular weight of 1859.27 g/mol. Its IUPAC name is 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one
• PubChem CID: 159084792
• Molecular Formula: C88H91Cl3F4N32O5
• Molecular Weight: 1859.27 g/mol
• Exact Mass: 1856.69
• IUPAC Name: 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one
• SMILES: CC(=O)CC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.Clc1ccc2ncc(-c3ccnc(N4CCC5CNCC5C4)c3)n2n1.NC(=O)[C@H]1CCCN(c2cc(-c3cnc4ccc(Cl)nn34)ccn2)C1.O=C(NCCO)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.O=C1CCN(c2cc(-c3cnc4ccc(Cl)nn34)ncn2)CCN1
• InChI: InChI=1S/C19H21F2N7O2.C19H20F2N6O.C18H19ClN6.C17H17ClN6O.C15H14ClN7O/c20-18(21)13-3-4-16-23-9-15(28(16)26-13)14-8-17(25-11-24-14)27-6-1-2-12(10-27)19(30)22-5-7-29;1-12(28)7-13-3-2-6-26(10-13)18-8-15(23-11-24-18)16-9-22-17-5-4-14(19(20)21)25-27(16)17;19-16-1-2-17-22-10-15(25(17)23-16)12-3-5-21-18(7-12)24-6-4-13-8-20-9-14(13)11-24;18-14-3-4-15-21-9-13(24(15)22-14)11-5-6-20-16(8-11)23-7-1-2-12(10-23)17(19)25;16-12-1-2-13-18-8-11(23(13)21-12)10-7-14(20-9-19-10)22-5-3-15(24)17-4-6-22/h3-4,8-9,11-12,18,29H,1-2,5-7,10H2,(H,22,30);4-5,8-9,11,13,19H,2-3,6-7,10H2,1H3;1-3,5,7,10,13-14,20H,4,6,8-9,11H2;3-6,8-9,12H,1-2,7,10H2,(H2,19,25);1-2,7-9H,3-6H2,(H,17,24)/t;;;12-;/m...0./s1
• InChIKey: KBHUBDAYCMINKP-QINXOZADSA-N
• XLogP: 10.57
• TPSA: 420.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.27
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one?

The IUPAC name of 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one (CID 159084792) is 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one.

What is the SMILES notation for 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one?

The canonical SMILES for 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one is CC(=O)CC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.Clc1ccc2ncc(-c3ccnc(N4CCC5CNCC5C4)c3)n2n1.NC(=O)[C@H]1CCCN(c2cc(-c3cnc4ccc(Cl)nn34)ccn2)C1.O=C(NCCO)C1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C1.O=C1CCN(c2cc(-c3cnc4ccc(Cl)nn34)ncn2)CCN1.

What is the InChIKey of 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one?

The InChIKey is KBHUBDAYCMINKP-QINXOZADSA-N. The full InChI is InChI=1S/C19H21F2N7O2.C19H20F2N6O.C18H19ClN6.C17H17ClN6O.C15H14ClN7O/c20-18(21)13-3-4-16-23-9-15(28(16)26-13)14-8-17(25-11-24-14)27-6-1-2-12(10-27)19(30)22-5-7-29;1-12(28)7-13-3-2-6-26(10-13)18-8-15(23-11-24-18)16-9-22-17-5-4-14(19(20)21)25-27(16)17;19-16-1-2-17-22-10-15(25(17)23-16)12-3-5-21-18(7-12)24-6-4-13-8-20-9-14(13)11-24;18-14-3-4-15-21-9-13(24(15)22-14)11-5-6-20-16(8-11)23-7-1-2-12(10-23)17(19)25;16-12-1-2-13-18-8-11(23(13)21-12)10-7-14(20-9-19-10)22-5-3-15(24)17-4-6-22/h3-4,8-9,11-12,18,29H,1-2,5-7,10H2,(H,22,30);4-5,8-9,11,13,19H,2-3,6-7,10H2,1H3;1-3,5,7,10,13-14,20H,4,6,8-9,11H2;3-6,8-9,12H,1-2,7,10H2,(H2,19,25);1-2,7-9H,3-6H2,(H,17,24)/t;;;12-;/m...0./s1.

What are the key properties of 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one?

3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one has a molecular weight of 1859.27 g/mol, XLogP of 10.57, 18 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-6-chloroimidazo[1,2-b]pyridazine;(3S)-1-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-2-pyridinyl]piperidine-3-carboxamide;1-[6-(6-chloroimidazo[1,2-b]pyridazin-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-one is sourced from PubChem (CID 159084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).