N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C86H104N20O13S5 — CID 164984246

About N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 164984246) has the molecular formula C86H104N20O13S5 and a molecular weight of 1789.26 g/mol. Its IUPAC name is N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 164984246
• Molecular Formula: C86H104N20O13S5
• Molecular Weight: 1789.26 g/mol
• Exact Mass: 1787.69
• IUPAC Name: N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(-c2cc3c(c(N4CCN(C(C)=O)CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1nc(C)c(-c2cc3c(c(N4CCS(=O)(=O)CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1ncc(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.[2H]C([2H])([2H])Oc1nc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
• InChI: InChI=1S/C24H30N6O3S.C22H27N5O4S2.C21H25N5O3S.C19H22N4O3S/c1-13-21(34-24(25-13)26-15(3)31)19-11-18-12-30(14(2)17-5-6-17)23(33)20(18)22(27-19)29-9-7-28(8-10-29)16(4)32;1-12-19(32-22(23-12)24-14(3)28)17-10-16-11-27(13(2)15-4-5-15)21(29)18(16)20(25-17)26-6-8-33(30,31)9-7-26;1-12(14-3-4-14)26-11-15-9-16(17-10-22-21(30-17)23-13(2)27)24-19(18(15)20(26)28)25-5-7-29-8-6-25;1-9-16(27-19(20-9)21-11(3)24)14-7-13-8-23(10(2)12-5-6-12)18(25)15(13)17(22-14)26-4/h11,14,17H,5-10,12H2,1-4H3,(H,25,26,31);10,13,15H,4-9,11H2,1-3H3,(H,23,24,28);9-10,12,14H,3-8,11H2,1-2H3,(H,22,23,27);7,10,12H,5-6,8H2,1-4H3,(H,20,21,24)/t14-;13-;12-;10-/m0000/s1/i;;;4D3
• InChIKey: FXSABUSMRKYZLS-OFEYOBGUSA-N
• XLogP: 11.34
• TPSA: 383.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.26
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 164984246) is N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(N4CCN(C(C)=O)CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1nc(C)c(-c2cc3c(c(N4CCS(=O)(=O)CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.CC(=O)Nc1ncc(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.[2H]C([2H])([2H])Oc1nc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.

What is the InChIKey of N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is FXSABUSMRKYZLS-OFEYOBGUSA-N. The full InChI is InChI=1S/C24H30N6O3S.C22H27N5O4S2.C21H25N5O3S.C19H22N4O3S/c1-13-21(34-24(25-13)26-15(3)31)19-11-18-12-30(14(2)17-5-6-17)23(33)20(18)22(27-19)29-9-7-28(8-10-29)16(4)32;1-12-19(32-22(23-12)24-14(3)28)17-10-16-11-27(13(2)15-4-5-15)21(29)18(16)20(25-17)26-6-8-33(30,31)9-7-26;1-12(14-3-4-14)26-11-15-9-16(17-10-22-21(30-17)23-13(2)27)24-19(18(15)20(26)28)25-5-7-29-8-6-25;1-9-16(27-19(20-9)21-11(3)24)14-7-13-8-23(10(2)12-5-6-12)18(25)15(13)17(22-14)26-4/h11,14,17H,5-10,12H2,1-4H3,(H,25,26,31);10,13,15H,4-9,11H2,1-3H3,(H,23,24,28);9-10,12,14H,3-8,11H2,1-2H3,(H,22,23,27);7,10,12H,5-6,8H2,1-4H3,(H,20,21,24)/t14-;13-;12-;10-/m0000/s1/i;;;4D3.

What are the key properties of N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 1789.26 g/mol, XLogP of 11.34, 21 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-4-morpholin-4-yl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-3-oxo-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164984246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).