(20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide

C64H85FN12O6S2 — CID 167578371

IUPAC(20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(CC[C@H]2CCCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)nc1.CC(C)(C)c1ccnc(C2CC[C@H]3CCCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1
InChIInChI=1S/C32H43FN6O3S.C32H42N6O3S/c1-31(2,3)22-13-16-24(35-20-22)25(15-12-21-9-8-18-34-19-21)36-27-10-7-11-28(38-27)43(41,42)39-30(40)23-14-17-26(32(4,5)6)37-29(23)33;1-31(2,3)22-16-17-33-25(19-22)24-14-12-21-9-8-18-38(20-21)29-23(13-15-26(35-29)32(4,5)6)30(39)37-42(40,41)28-11-7-10-27(34-24)36-28/h7,10-11,13-14,16-17,20-21,25,34H,8-9,12,15,18-19H2,1-6H3,(H,36,38)(H,39,40);7,10-11,13,15-17,19,21,24H,8-9,12,14,18,20H2,1-6H3,(H,34,36)(H,37,39)/t21-,25?;21-,24?/m11/s1
InChIKeyGVKWOZQXGXCWKP-GRUHBQHOSA-N
MW1201.59 g/mol
LogP11.41
Rot. Bonds10

About (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide

(20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide (PubChem CID 167578371) has the molecular formula C64H85FN12O6S2 and a molecular weight of 1201.59 g/mol. Its IUPAC name is (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name(20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
PubChem CID167578371
Molecular FormulaC64H85FN12O6S2
Molecular Weight1201.59 g/mol
Exact Mass1200.61
IUPAC Name(20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(CC[C@H]2CCCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)nc1.CC(C)(C)c1ccnc(C2CC[C@H]3CCCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1
InChIInChI=1S/C32H43FN6O3S.C32H42N6O3S/c1-31(2,3)22-13-16-24(35-20-22)25(15-12-21-9-8-18-34-19-21)36-27-10-7-11-28(38-27)43(41,42)39-30(40)23-14-17-26(32(4,5)6)37-29(23)33;1-31(2,3)22-16-17-33-25(19-22)24-14-12-21-9-8-18-38(20-21)29-23(13-15-26(35-29)32(4,5)6)30(39)37-42(40,41)28-11-7-10-27(34-24)36-28/h7,10-11,13-14,16-17,20-21,25,34H,8-9,12,15,18-19H2,1-6H3,(H,36,38)(H,39,40);7,10-11,13,15-17,19,21,24H,8-9,12,14,18,20H2,1-6H3,(H,34,36)(H,37,39)/t21-,25?;21-,24?/m11/s1
InChIKeyGVKWOZQXGXCWKP-GRUHBQHOSA-N
XLogP11.41
TPSA243.15 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.59
LogP ≤ 511.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide (CID 167578371) is (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide is CC(C)(C)c1ccc(C(CC[C@H]2CCCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)nc1.CC(C)(C)c1ccnc(C2CC[C@H]3CCCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1.
What is the InChIKey of (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
The InChIKey is GVKWOZQXGXCWKP-GRUHBQHOSA-N. The full InChI is InChI=1S/C32H43FN6O3S.C32H42N6O3S/c1-31(2,3)22-13-16-24(35-20-22)25(15-12-21-9-8-18-34-19-21)36-27-10-7-11-28(38-27)43(41,42)39-30(40)23-14-17-26(32(4,5)6)37-29(23)33;1-31(2,3)22-16-17-33-25(19-22)24-14-12-21-9-8-18-38(20-21)29-23(13-15-26(35-29)32(4,5)6)30(39)37-42(40,41)28-11-7-10-27(34-24)36-28/h7,10-11,13-14,16-17,20-21,25,34H,8-9,12,15,18-19H2,1-6H3,(H,36,38)(H,39,40);7,10-11,13,15-17,19,21,24H,8-9,12,14,18,20H2,1-6H3,(H,34,36)(H,37,39)/t21-,25?;21-,24?/m11/s1.
What are the key properties of (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
(20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 1201.59 g/mol, XLogP of 11.41, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-4-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-10,10-dioxo-10λ6-thia-1,3,9,16,25-pentazatetracyclo[18.3.1.111,15.02,7]pentacosa-2(7),3,5,11,13,15(25)-hexaen-8-one;6-tert-butyl-N-[[6-[[1-(5-tert-butyl-2-pyridinyl)-3-[(3R)-piperidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 167578371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).