4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile

C93H91F4N21O6 — CID 159865594

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile (PubChem CID 159865594) has the molecular formula C93H91F4N21O6 and a molecular weight of 1674.88 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile
• PubChem CID: 159865594
• Molecular Formula: C93H91F4N21O6
• Molecular Weight: 1674.88 g/mol
• Exact Mass: 1673.74
• IUPAC Name: 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile
• SMILES: CN1CCCN(c2ccnc3c2cc(C#N)c2nc4cc5c(cc4n23)OCO5)CC1.CNC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)cc(C)nc2n2c1nc1cc(F)c(F)cc12.CNC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)cc(C)nc2n2c1nc1cc3c(cc12)OCO3.C[C@@H]1C[C@H](C)CN(c2ccnc3c2cc(C#N)c2nc4cc(F)c(F)cc4n23)C1
• InChI: InChI=1S/C25H27N5O3.C24H25F2N5O.C22H19F2N5.C22H20N6O2/c1-13-5-14(2)11-29(10-13)19-6-15(3)27-23-16(19)7-17(25(31)26-4)24-28-18-8-21-22(33-12-32-21)9-20(18)30(23)24;1-12-5-13(2)11-30(10-12)20-6-14(3)28-22-15(20)7-16(24(32)27-4)23-29-19-8-17(25)18(26)9-21(19)31(22)23;1-12-5-13(2)11-28(10-12)19-3-4-26-22-15(19)6-14(9-25)21-27-18-7-16(23)17(24)8-20(18)29(21)22;1-26-5-2-6-27(8-7-26)17-3-4-24-22-15(17)9-14(12-23)21-25-16-10-19-20(30-13-29-19)11-18(16)28(21)22/h6-9,13-14H,5,10-12H2,1-4H3,(H,26,31);6-9,12-13H,5,10-11H2,1-4H3,(H,27,32);3-4,6-8,12-13H,5,10-11H2,1-2H3;3-4,9-11H,2,5-8,13H2,1H3/t13-,14+;2*12-,13+
• InChIKey: NRRPITLZIBORGH-XLIVEWDISA-N
• XLogP: 15.82
• TPSA: 279.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.88
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile?

The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile (CID 159865594) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile.

What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile?

The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile is CN1CCCN(c2ccnc3c2cc(C#N)c2nc4cc5c(cc4n23)OCO5)CC1.CNC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)cc(C)nc2n2c1nc1cc(F)c(F)cc12.CNC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)cc(C)nc2n2c1nc1cc3c(cc12)OCO3.C[C@@H]1C[C@H](C)CN(c2ccnc3c2cc(C#N)c2nc4cc(F)c(F)cc4n23)C1.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile?

The InChIKey is NRRPITLZIBORGH-XLIVEWDISA-N. The full InChI is InChI=1S/C25H27N5O3.C24H25F2N5O.C22H19F2N5.C22H20N6O2/c1-13-5-14(2)11-29(10-13)19-6-15(3)27-23-16(19)7-17(25(31)26-4)24-28-18-8-21-22(33-12-32-21)9-20(18)30(23)24;1-12-5-13(2)11-30(10-12)20-6-14(3)28-22-15(20)7-16(24(32)27-4)23-29-19-8-17(25)18(26)9-21(19)31(22)23;1-12-5-13(2)11-28(10-12)19-3-4-26-22-15(19)6-14(9-25)21-27-18-7-16(23)17(24)8-20(18)29(21)22;1-26-5-2-6-27(8-7-26)17-3-4-24-22-15(17)9-14(12-23)21-25-16-10-19-20(30-13-29-19)11-18(16)28(21)22/h6-9,13-14H,5,10-12H2,1-4H3,(H,26,31);6-9,12-13H,5,10-11H2,1-4H3,(H,27,32);3-4,6-8,12-13H,5,10-11H2,1-2H3;3-4,9-11H,2,5-8,13H2,1H3/t13-,14+;2*12-,13+;.

What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile?

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile has a molecular weight of 1674.88 g/mol, XLogP of 15.82, 6 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-9,10-difluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-9,10-difluoro-N,2-dimethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;16-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide;16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carbonitrile is sourced from PubChem (CID 159865594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).