(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide

C62H81FN12O6S2 — CID 167539014

About (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide

(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide (PubChem CID 167539014) has the molecular formula C62H81FN12O6S2 and a molecular weight of 1173.54 g/mol. Its IUPAC name is (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
• PubChem CID: 167539014
• Molecular Formula: C62H81FN12O6S2
• Molecular Weight: 1173.54 g/mol
• Exact Mass: 1172.58
• IUPAC Name: (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
• SMILES: CC(C)(C)c1ccnc(C(CC[C@H]2CCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c1.CC(C)(C)c1ccnc(C2CC[C@H]3CCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1
• InChI: InChI=1S/C31H41FN6O3S.C31H40N6O3S/c1-30(2,3)21-15-17-34-24(18-21)23(12-10-20-14-16-33-19-20)35-26-8-7-9-27(37-26)42(40,41)38-29(39)22-11-13-25(31(4,5)6)36-28(22)32;1-30(2,3)21-14-16-32-24(18-21)23-12-10-20-15-17-37(19-20)28-22(11-13-25(34-28)31(4,5)6)29(38)36-41(39,40)27-9-7-8-26(33-23)35-27/h7-9,11,13,15,17-18,20,23,33H,10,12,14,16,19H2,1-6H3,(H,35,37)(H,38,39);7-9,11,13-14,16,18,20,23H,10,12,15,17,19H2,1-6H3,(H,33,35)(H,36,38)/t2*20-,23?/m00/s1
• InChIKey: AXRGPHPPTAYJTF-ZQUTTWCNSA-N
• XLogP: 10.63
• TPSA: 243.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.54
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?

The IUPAC name of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide (CID 167539014) is (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide.

What is the SMILES notation for (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?

The canonical SMILES for (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide is CC(C)(C)c1ccnc(C(CC[C@H]2CCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c1.CC(C)(C)c1ccnc(C2CC[C@H]3CCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1.

What is the InChIKey of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?

The InChIKey is AXRGPHPPTAYJTF-ZQUTTWCNSA-N. The full InChI is InChI=1S/C31H41FN6O3S.C31H40N6O3S/c1-30(2,3)21-15-17-34-24(18-21)23(12-10-20-14-16-33-19-20)35-26-8-7-9-27(37-26)42(40,41)38-29(39)22-11-13-25(31(4,5)6)36-28(22)32;1-30(2,3)21-14-16-32-24(18-21)23-12-10-20-15-17-37(19-20)28-22(11-13-25(34-28)31(4,5)6)29(38)36-41(39,40)27-9-7-8-26(33-23)35-27/h7-9,11,13,15,17-18,20,23,33H,10,12,14,16,19H2,1-6H3,(H,35,37)(H,38,39);7-9,11,13-14,16,18,20,23H,10,12,15,17,19H2,1-6H3,(H,33,35)(H,36,38)/t2*20-,23?/m00/s1.

What are the key properties of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?

(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 1173.54 g/mol, XLogP of 10.63, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-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;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 167539014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).