5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)

C109H125F4N17O9S3 — CID 167568489

About 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)

5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) (PubChem CID 167568489) has the molecular formula C109H125F4N17O9S3 and a molecular weight of 1989.50 g/mol. Its IUPAC name is 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one).

Molecular Properties

• Compound Name: 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)
• PubChem CID: 167568489
• Molecular Formula: C109H125F4N17O9S3
• Molecular Weight: 1989.50 g/mol
• Exact Mass: 1987.89
• IUPAC Name: 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)
• SMILES: CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(F)c(Cc5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(F)c(Cc5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC1(C)CC[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Cc4ccccc4)c(F)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1
• InChI: InChI=1S/C37H43F2N5O3S.2C36H41FN6O3S/c1-36(2,3)27-17-19-40-30(22-27)29(15-14-25-16-18-37(4,5)23-25)41-31-12-9-13-32(42-31)48(46,47)44-35(45)28-21-26(33(38)43-34(28)39)20-24-10-7-6-8-11-24;2*1-35(2,3)26-16-17-38-29(20-26)28-15-14-24-21-36(4,5)43(22-24)33-27(19-25(32(37)41-33)18-23-10-7-6-8-11-23)34(44)42-47(45,46)31-13-9-12-30(39-28)40-31/h6-13,17,19,21-22,25,29H,14-16,18,20,23H2,1-5H3,(H,41,42)(H,44,45);2*6-13,16-17,19-20,24,28H,14-15,18,21-22H2,1-5H3,(H,39,40)(H,42,44)/t25-,29?;2*24-,28?/m100/s1
• InChIKey: FPAQUNIALMJQOS-ZFAYNHQZSA-N
• XLogP: 21.06
• TPSA: 348.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1989.50
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

The IUPAC name of 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) (CID 167568489) is 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one).

What is the SMILES notation for 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

The canonical SMILES for 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) is CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(F)c(Cc5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(F)c(Cc5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC1(C)CC[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Cc4ccccc4)c(F)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1.

What is the InChIKey of 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

The InChIKey is FPAQUNIALMJQOS-ZFAYNHQZSA-N. The full InChI is InChI=1S/C37H43F2N5O3S.2C36H41FN6O3S/c1-36(2,3)27-17-19-40-30(22-27)29(15-14-25-16-18-37(4,5)23-25)41-31-12-9-13-32(42-31)48(46,47)44-35(45)28-21-26(33(38)43-34(28)39)20-24-10-7-6-8-11-24;2*1-35(2,3)26-16-17-38-29(20-26)28-15-14-24-21-36(4,5)43(22-24)33-27(19-25(32(37)41-33)18-23-10-7-6-8-11-23)34(44)42-47(45,46)31-13-9-12-30(39-28)40-31/h6-13,17,19,21-22,25,29H,14-16,18,20,23H2,1-5H3,(H,41,42)(H,44,45);2*6-13,16-17,19-20,24,28H,14-15,18,21-22H2,1-5H3,(H,39,40)(H,42,44)/t25-,29?;2*24-,28?/m100/s1.

What are the key properties of 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) has a molecular weight of 1989.50 g/mol, XLogP of 21.06, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2,6-difluoropyridine-3-carboxamide;bis((14S)-7-benzyl-17-(4-tert-butyl-2-pyridinyl)-8-fluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) is sourced from PubChem (CID 167568489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).