3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide

C93H105F12N21O12S7 — CID 164985804

About 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide

3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide (PubChem CID 164985804) has the molecular formula C93H105F12N21O12S7 and a molecular weight of 2161.44 g/mol. Its IUPAC name is 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide
• PubChem CID: 164985804
• Molecular Formula: C93H105F12N21O12S7
• Molecular Weight: 2161.44 g/mol
• Exact Mass: 2159.61
• IUPAC Name: 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2.Cc1nc(C)c(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@@H](C)C(F)(F)F)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@H](C)C(F)(F)F)C3)s1.Cc1nc(C)c(-c2cc3c(c(NC(=O)N(C)C)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)n2)C(=O)N([C@@H](C)C(F)(F)F)C3)s1
• InChI: InChI=1S/C20H25N5O2S.2C19H21F3N4O2S.C18H19F3N4O3S2.C17H19F3N4O3S2/c1-10-17(28-12(3)21-10)15-8-14-9-25(11(2)13-6-7-13)19(26)16(14)18(22-15)23-20(27)24(4)5;2*1-10-16(29-12(3)23-10)14-8-13-9-26(11(2)19(20,21)22)18(27)15(13)17(24-14)25-4-6-28-7-5-25;1-8-15(29-10(3)22-8)13-6-11-7-25(9(2)18(19,20)21)17(26)14(11)16(23-13)24-30(27,28)12-4-5-12;1-5-29(26,27)23-15-13-11(7-24(16(13)25)9(3)17(18,19)20)6-12(22-15)14-8(2)21-10(4)28-14/h8,11,13H,6-7,9H2,1-5H3,(H,22,23,27);2*8,11H,4-7,9H2,1-3H3;6,9,12H,4-5,7H2,1-3H3,(H,23,24);6,9H,5,7H2,1-4H3,(H,22,23)/t3*11-;2*9-/m01000/s1
• InChIKey: GDJXQKWDVILVCO-AICLAOHCSA-N
• XLogP: 17.92
• TPSA: 380.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.44
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide?

The IUPAC name of 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide (CID 164985804) is 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide.

What is the SMILES notation for 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide?

The canonical SMILES for 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2.Cc1nc(C)c(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@@H](C)C(F)(F)F)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@H](C)C(F)(F)F)C3)s1.Cc1nc(C)c(-c2cc3c(c(NC(=O)N(C)C)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)n2)C(=O)N([C@@H](C)C(F)(F)F)C3)s1.

What is the InChIKey of 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide?

The InChIKey is GDJXQKWDVILVCO-AICLAOHCSA-N. The full InChI is InChI=1S/C20H25N5O2S.2C19H21F3N4O2S.C18H19F3N4O3S2.C17H19F3N4O3S2/c1-10-17(28-12(3)21-10)15-8-14-9-25(11(2)13-6-7-13)19(26)16(14)18(22-15)23-20(27)24(4)5;2*1-10-16(29-12(3)23-10)14-8-13-9-26(11(2)19(20,21)22)18(27)15(13)17(24-14)25-4-6-28-7-5-25;1-8-15(29-10(3)22-8)13-6-11-7-25(9(2)18(19,20)21)17(26)14(11)16(23-13)24-30(27,28)12-4-5-12;1-5-29(26,27)23-15-13-11(7-24(16(13)25)9(3)17(18,19)20)6-12(22-15)14-8(2)21-10(4)28-14/h8,11,13H,6-7,9H2,1-5H3,(H,22,23,27);2*8,11H,4-7,9H2,1-3H3;6,9,12H,4-5,7H2,1-3H3,(H,23,24);6,9H,5,7H2,1-4H3,(H,22,23)/t3*11-;2*9-/m01000/s1.

What are the key properties of 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide?

3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide has a molecular weight of 2161.44 g/mol, XLogP of 17.92, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,1-dimethylurea;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-3-one;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanesulfonamide;N-[6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-4-yl]ethanesulfonamide is sourced from PubChem (CID 164985804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).