1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one

C56H63BrF4N10O4 — CID 159506617

About 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one

1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one (PubChem CID 159506617) has the molecular formula C56H63BrF4N10O4 and a molecular weight of 1096.08 g/mol. Its IUPAC name is 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
• PubChem CID: 159506617
• Molecular Formula: C56H63BrF4N10O4
• Molecular Weight: 1096.08 g/mol
• Exact Mass: 1094.42
• IUPAC Name: 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
• SMILES: CC1(C)CNc2cc(N3CCOCC3)cnc21.Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Br.Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
• InChI: InChI=1S/C28H31F2N5O2.C15H13BrF2N2O.C13H19N3O/c1-17-25(24-20(30)12-18(29)13-21(24)32-27(17)34-7-5-4-6-23(34)36)35-16-28(2,3)26-22(35)14-19(15-31-26)33-8-10-37-11-9-33;1-8-14(16)13-10(18)6-9(17)7-11(13)19-15(8)20-5-3-2-4-12(20)21;1-13(2)9-15-11-7-10(8-14-12(11)13)16-3-5-17-6-4-16/h12-15H,4-11,16H2,1-3H3;6-7H,2-5H2,1H3;7-8,15H,3-6,9H2,1-2H3
• InChIKey: MABKSAJZXRPWRA-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 132.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.08
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?

The IUPAC name of 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one (CID 159506617) is 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one.

What is the SMILES notation for 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?

The canonical SMILES for 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one is CC1(C)CNc2cc(N3CCOCC3)cnc21.Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Br.Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.

What is the InChIKey of 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?

The InChIKey is MABKSAJZXRPWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O2.C15H13BrF2N2O.C13H19N3O/c1-17-25(24-20(30)12-18(29)13-21(24)32-27(17)34-7-5-4-6-23(34)36)35-16-28(2,3)26-22(35)14-19(15-31-26)33-8-10-37-11-9-33;1-8-14(16)13-10(18)6-9(17)7-11(13)19-15(8)20-5-3-2-4-12(20)21;1-13(2)9-15-11-7-10(8-14-12(11)13)16-3-5-17-6-4-16/h12-15H,4-11,16H2,1-3H3;6-7H,2-5H2,1H3;7-8,15H,3-6,9H2,1-2H3.

What are the key properties of 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?

1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one has a molecular weight of 1096.08 g/mol, XLogP of 10.72, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one;4-(3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl)morpholine;1-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one is sourced from PubChem (CID 159506617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).