[(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine

C62H51F2N11S2 — CID 145252640

About [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine

[(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine (PubChem CID 145252640) has the molecular formula C62H51F2N11S2 and a molecular weight of 1052.30 g/mol. Its IUPAC name is [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145252640
• Molecular Formula: C62H51F2N11S2
• Molecular Weight: 1052.30 g/mol
• Exact Mass: 1051.37
• IUPAC Name: [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)NC(=C)c1ccccc1.[H]/N=C/c1[nH]c2cc1/C(c1ccc(F)s1)=C\CC1CCN(Cc3cncc(c3)-c3ccc4[nH]nc-2c4c3)C1
• InChI: InChI=1S/C33H26FN5S.C29H25FN6S/c1-4-21(15-24(5-2)36-20(3)22-9-7-6-8-10-22)23-11-12-28-26(16-23)33(39-38-28)29-17-25-27(18-35-19-30(25)37-29)31-13-14-32(34)40-31;30-28-6-5-27(37-28)21-3-1-17-7-8-36(15-17)16-18-9-20(14-32-13-18)19-2-4-24-23(10-19)29(35-34-24)25-11-22(21)26(12-31)33-25/h4-19,36-37H,2-3H2,1H3,(H,38,39);2-6,9-14,17,31,33H,1,7-8,15-16H2,(H,34,35)/b21-4+,24-15+;21-3+,31-12+
• InChIKey: XJJXYANXKIUMQA-UOPATRQLSA-N
• XLogP: 15.18
• TPSA: 153.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.30
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

The IUPAC name of [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine (CID 145252640) is [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)NC(=C)c1ccccc1.[H]/N=C/c1[nH]c2cc1/C(c1ccc(F)s1)=C\CC1CCN(Cc3cncc(c3)-c3ccc4[nH]nc-2c4c3)C1.

What is the InChIKey of [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

The InChIKey is XJJXYANXKIUMQA-UOPATRQLSA-N. The full InChI is InChI=1S/C33H26FN5S.C29H25FN6S/c1-4-21(15-24(5-2)36-20(3)22-9-7-6-8-10-22)23-11-12-28-26(16-23)33(39-38-28)29-17-25-27(18-35-19-30(25)37-29)31-13-14-32(34)40-31;30-28-6-5-27(37-28)21-3-1-17-7-8-36(15-17)16-18-9-20(14-32-13-18)19-2-4-24-23(10-19)29(35-34-24)25-11-22(21)26(12-31)33-25/h4-19,36-37H,2-3H2,1H3,(H,38,39);2-6,9-14,17,31,33H,1,7-8,15-16H2,(H,34,35)/b21-4+,24-15+;21-3+,31-12+.

What are the key properties of [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

[(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine has a molecular weight of 1052.30 g/mol, XLogP of 15.18, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E)-6-(5-fluorothiophen-2-yl)-3,12,16,23,24-pentazahexacyclo[17.5.2.12,5.19,12.114,18.022,25]nonacosa-1(24),2(29),4,6,14(27),15,17,19(26),20,22(25)-decaen-4-yl]methanimine;(3E,5E)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145252640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).