4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one

C79H81F2N17O5 — CID 167537796

About 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one

4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one (PubChem CID 167537796) has the molecular formula C79H81F2N17O5 and a molecular weight of 1386.63 g/mol. Its IUPAC name is 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one
• PubChem CID: 167537796
• Molecular Formula: C79H81F2N17O5
• Molecular Weight: 1386.63 g/mol
• Exact Mass: 1385.66
• IUPAC Name: 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one
• SMILES: CC(C)(C)[C@H]1CN(c2ccc(Nc3ncc(-c4ccncc4)c4c3C(=O)NC4)cc2)CCO1.CN(C)Cc1cc(Nc2ncc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)cnc1C1CCCC1.O=C1CCc2c(-c3cnc4cc(F)ccn34)cnc(Nc3ccc(N4CCC(O)CC4)cc3)c21
• InChI: InChI=1S/C27H28FN7O.C26H24FN5O2.C26H29N5O2/c1-34(2)15-17-9-19(11-30-25(17)16-5-3-4-6-16)33-26-24-21(13-32-27(24)36)20(12-31-26)22-14-29-23-10-18(28)7-8-35(22)23;27-16-7-12-32-22(15-28-24(32)13-16)21-14-29-26(25-20(21)5-6-23(25)34)30-17-1-3-18(4-2-17)31-10-8-19(33)9-11-31;1-26(2,3)22-16-31(12-13-33-22)19-6-4-18(5-7-19)30-24-23-21(15-29-25(23)32)20(14-28-24)17-8-10-27-11-9-17/h7-12,14,16H,3-6,13,15H2,1-2H3,(H,31,33)(H,32,36);1-4,7,12-15,19,33H,5-6,8-11H2,(H,29,30);4-11,14,22H,12-13,15-16H2,1-3H3,(H,28,30)(H,29,32)/t;;22-/m..1/s1
• InChIKey: ATUWHPVUWHSCQM-GJQLKHTRSA-N
• XLogP: 13.39
• TPSA: 249.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.63
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one?

The IUPAC name of 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one (CID 167537796) is 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one.

What is the SMILES notation for 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one?

The canonical SMILES for 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one is CC(C)(C)[C@H]1CN(c2ccc(Nc3ncc(-c4ccncc4)c4c3C(=O)NC4)cc2)CCO1.CN(C)Cc1cc(Nc2ncc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)cnc1C1CCCC1.O=C1CCc2c(-c3cnc4cc(F)ccn34)cnc(Nc3ccc(N4CCC(O)CC4)cc3)c21.

What is the InChIKey of 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one?

The InChIKey is ATUWHPVUWHSCQM-GJQLKHTRSA-N. The full InChI is InChI=1S/C27H28FN7O.C26H24FN5O2.C26H29N5O2/c1-34(2)15-17-9-19(11-30-25(17)16-5-3-4-6-16)33-26-24-21(13-32-27(24)36)20(12-31-26)22-14-29-23-10-18(28)7-8-35(22)23;27-16-7-12-32-22(15-28-24(32)13-16)21-14-29-26(25-20(21)5-6-23(25)34)30-17-1-3-18(4-2-17)31-10-8-19(33)9-11-31;1-26(2,3)22-16-31(12-13-33-22)19-6-4-18(5-7-19)30-24-23-21(15-29-25(23)32)20(14-28-24)17-8-10-27-11-9-17/h7-12,14,16H,3-6,13,15H2,1-2H3,(H,31,33)(H,32,36);1-4,7,12-15,19,33H,5-6,8-11H2,(H,29,30);4-11,14,22H,12-13,15-16H2,1-3H3,(H,28,30)(H,29,32)/t;;22-/m..1/s1.

What are the key properties of 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one?

4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one has a molecular weight of 1386.63 g/mol, XLogP of 13.39, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one is sourced from PubChem (CID 167537796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).