(1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile

C62H69F2N11O6 — CID 166127762

About (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile

(1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile (PubChem CID 166127762) has the molecular formula C62H69F2N11O6 and a molecular weight of 1102.30 g/mol. Its IUPAC name is (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile.

Molecular Properties

• Compound Name: (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile
• PubChem CID: 166127762
• Molecular Formula: C62H69F2N11O6
• Molecular Weight: 1102.30 g/mol
• Exact Mass: 1101.54
• IUPAC Name: (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile
• SMILES: CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2cc(CCC[C@H]4C(=O)N5C[C@]6(C[C@H]5C#N)C(=O)Nc5ccc(cc56)CCCCCN4C(=O)c4cc5c(F)cc(F)cc5[nH]4)c(cc23)CCCCCN1C(=O)c1cnn(C(C)(C)C)c1
• InChI: InChI=1S/C62H69F2N11O6/c1-36(2)21-53-57(79)74-35-62(29-43(74)31-66)46-23-38(14-9-7-11-20-72(53)54(76)40-32-67-75(33-40)60(3,4)5)39(24-50(46)70-59(62)81)15-12-16-52-56(78)73-34-61(28-42(73)30-65)45-22-37(17-18-48(45)69-58(61)80)13-8-6-10-19-71(52)55(77)51-27-44-47(64)25-41(63)26-49(44)68-51/h17-18,22-27,32-33,36,42-43,52-53,68H,6-16,19-21,28-29,34-35H2,1-5H3,(H,69,80)(H,70,81)/t42-,43-,52-,53-,61-,62-/m0/s1
• InChIKey: YIBTWRVYNUTUNJ-ZWIGJZBPSA-N
• XLogP: 8.57
• TPSA: 220.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.30
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?

The IUPAC name of (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile (CID 166127762) is (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile.

What is the SMILES notation for (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?

The canonical SMILES for (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile is CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2cc(CCC[C@H]4C(=O)N5C[C@]6(C[C@H]5C#N)C(=O)Nc5ccc(cc56)CCCCCN4C(=O)c4cc5c(F)cc(F)cc5[nH]4)c(cc23)CCCCCN1C(=O)c1cnn(C(C)(C)C)c1.

What is the InChIKey of (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?

The InChIKey is YIBTWRVYNUTUNJ-ZWIGJZBPSA-N. The full InChI is InChI=1S/C62H69F2N11O6/c1-36(2)21-53-57(79)74-35-62(29-43(74)31-66)46-23-38(14-9-7-11-20-72(53)54(76)40-32-67-75(33-40)60(3,4)5)39(24-50(46)70-59(62)81)15-12-16-52-56(78)73-34-61(28-42(73)30-65)45-22-37(17-18-48(45)69-58(61)80)13-8-6-10-19-71(52)55(77)51-27-44-47(64)25-41(63)26-49(44)68-51/h17-18,22-27,32-33,36,42-43,52-53,68H,6-16,19-21,28-29,34-35H2,1-5H3,(H,69,80)(H,70,81)/t42-,43-,52-,53-,61-,62-/m0/s1.

What are the key properties of (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?

(1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile has a molecular weight of 1102.30 g/mol, XLogP of 8.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S)-7-(1-tert-butylpyrazole-4-carbonyl)-14-[3-[(1R,3S,6S)-3-cyano-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-trien-6-yl]propyl]-6-(2-methylpropyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile is sourced from PubChem (CID 166127762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).