5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide

C35H33F3N8O3 — CID 163321789

IUPAC5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
InChIKeyBGQOUQWQPRPBKN-UHFFFAOYSA-N
MW670.70 g/mol
LogP5.32
Rot. Bonds3

About 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide

5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide (PubChem CID 163321789) has the molecular formula C35H33F3N8O3 and a molecular weight of 670.70 g/mol. Its IUPAC name is 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide.

Molecular Properties

Compound Name5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
PubChem CID163321789
Molecular FormulaC35H33F3N8O3
Molecular Weight670.70 g/mol
Exact Mass670.26
IUPAC Name5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
InChIKeyBGQOUQWQPRPBKN-UHFFFAOYSA-N
XLogP5.32
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
The IUPAC name of 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide (CID 163321789) is 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide.
What is the SMILES notation for 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
The canonical SMILES for 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide is Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
The InChIKey is BGQOUQWQPRPBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48).
What are the key properties of 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide has a molecular weight of 670.70 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide is sourced from PubChem (CID 163321789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).