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

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).