2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
C74H85ClF6N14O10S2 — CID 157080897
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3nc(ccc3OCc3ccccc3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1
InChIInChI=1S/C37H43ClF3N7O5S.C37H42F3N7O5S/c1-35(2)22-26(23-43-35)10-6-19-42-33-28(53-24-25-8-4-3-5-9-25)12-14-31(45-33)54(50,51)47-34(49)27-11-13-29(44-32(27)38)48-20-15-30(46-48)52-21-7-16-36(17-18-36)37(39,40)41;1-35(2)22-26-10-6-19-41-32-28(52-24-25-8-4-3-5-9-25)12-14-31(43-32)53(49,50)45-34(48)27-11-13-29(42-33(27)46(35)23-26)47-20-15-30(44-47)51-21-7-16-36(17-18-36)37(38,39)40/h3-5,8-9,11-15,20,26,43H,6-7,10,16-19,21-24H2,1-2H3,(H,42,45)(H,47,49);3-5,8-9,11-15,20,26H,6-7,10,16-19,21-24H2,1-2H3,(H,41,43)(H,45,48)/t2*26-/m00/s1
InChIKeyADNIBTAFWWODGD-ZZTRQEOOSA-N
MW1544.16 g/mol
LogP13.77
Rot. Bonds26
About 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (PubChem CID 157080897) has the molecular formula C74H85ClF6N14O10S2 and a molecular weight of 1544.16 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.
Molecular Properties
| Compound Name | 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one |
|---|---|
| PubChem CID | 157080897 |
| Molecular Formula | C74H85ClF6N14O10S2 |
| Molecular Weight | 1544.16 g/mol |
| Exact Mass | 1542.56 |
| IUPAC Name | 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one |
| SMILES | CC1(C)C[C@@H]2CCCNc3nc(ccc3OCc3ccccc3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1 |
| InChI | InChI=1S/C37H43ClF3N7O5S.C37H42F3N7O5S/c1-35(2)22-26(23-43-35)10-6-19-42-33-28(53-24-25-8-4-3-5-9-25)12-14-31(45-33)54(50,51)47-34(49)27-11-13-29(44-32(27)38)48-20-15-30(46-48)52-21-7-16-36(17-18-36)37(39,40)41;1-35(2)22-26-10-6-19-41-32-28(52-24-25-8-4-3-5-9-25)12-14-31(43-32)53(49,50)45-34(48)27-11-13-29(42-33(27)46(35)23-26)47-20-15-30(44-47)51-21-7-16-36(17-18-36)37(38,39)40/h3-5,8-9,11-15,20,26,43H,6-7,10,16-19,21-24H2,1-2H3,(H,42,45)(H,47,49);3-5,8-9,11-15,20,26H,6-7,10,16-19,21-24H2,1-2H3,(H,41,43)(H,45,48)/t2*26-/m00/s1 |
| InChIKey | ADNIBTAFWWODGD-ZZTRQEOOSA-N |
| XLogP | 13.77 |
| TPSA | 289.93 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1544.16 |
| LogP ≤ 5 | 13.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (CID 157080897) is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.
What is the SMILES notation for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The canonical SMILES for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3nc(ccc3OCc3ccccc3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The InChIKey is ADNIBTAFWWODGD-ZZTRQEOOSA-N. The full InChI is InChI=1S/C37H43ClF3N7O5S.C37H42F3N7O5S/c1-35(2)22-26(23-43-35)10-6-19-42-33-28(53-24-25-8-4-3-5-9-25)12-14-31(45-33)54(50,51)47-34(49)27-11-13-29(44-32(27)38)48-20-15-30(46-48)52-21-7-16-36(17-18-36)37(39,40)41;1-35(2)22-26-10-6-19-41-32-28(52-24-25-8-4-3-5-9-25)12-14-31(43-32)53(49,50)45-34(48)27-11-13-29(42-33(27)46(35)23-26)47-20-15-30(44-47)51-21-7-16-36(17-18-36)37(38,39)40/h3-5,8-9,11-15,20,26,43H,6-7,10,16-19,21-24H2,1-2H3,(H,42,45)(H,47,49);3-5,8-9,11-15,20,26H,6-7,10,16-19,21-24H2,1-2H3,(H,41,43)(H,45,48)/t2*26-/m00/s1.
What are the key properties of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one has a molecular weight of 1544.16 g/mol, XLogP of 13.77, 26 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-20-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is sourced from PubChem (CID 157080897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157080897 — identifiers, structure, computed properties (public domain)
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