acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone

C25H27F3N6O — CID 166476610

IUPACacetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone
SMILESC#C.Cc1nnc2nc(NC(C)c3cccc(C(F)F)c3F)c3c(n12)CN(C(=O)C1CCC1C)C3
InChIInChI=1S/C23H25F3N6O.C2H2/c1-11-7-8-14(11)22(33)31-9-17-18(10-31)32-13(3)29-30-23(32)28-21(17)27-12(2)15-5-4-6-16(19(15)24)20(25)26;1-2/h4-6,11-12,14,20H,7-10H2,1-3H3,(H,27,28,30);1-2H
InChIKeyLVHBJTOAGDHBCV-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.82
Rot. Bonds5

About acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone

acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone (PubChem CID 166476610) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone.

Molecular Properties

Compound Nameacetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone
PubChem CID166476610
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Nameacetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone
SMILESC#C.Cc1nnc2nc(NC(C)c3cccc(C(F)F)c3F)c3c(n12)CN(C(=O)C1CCC1C)C3
InChIInChI=1S/C23H25F3N6O.C2H2/c1-11-7-8-14(11)22(33)31-9-17-18(10-31)32-13(3)29-30-23(32)28-21(17)27-12(2)15-5-4-6-16(19(15)24)20(25)26;1-2/h4-6,11-12,14,20H,7-10H2,1-3H3,(H,27,28,30);1-2H
InChIKeyLVHBJTOAGDHBCV-UHFFFAOYSA-N
XLogP4.82
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone?
The IUPAC name of acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone (CID 166476610) is acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone.
What is the SMILES notation for acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone?
The canonical SMILES for acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone is C#C.Cc1nnc2nc(NC(C)c3cccc(C(F)F)c3F)c3c(n12)CN(C(=O)C1CCC1C)C3.
What is the InChIKey of acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone?
The InChIKey is LVHBJTOAGDHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O.C2H2/c1-11-7-8-14(11)22(33)31-9-17-18(10-31)32-13(3)29-30-23(32)28-21(17)27-12(2)15-5-4-6-16(19(15)24)20(25)26;1-2/h4-6,11-12,14,20H,7-10H2,1-3H3,(H,27,28,30);1-2H.
What are the key properties of acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone?
acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone has a molecular weight of 484.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[7-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(2-methylcyclobutyl)methanone is sourced from PubChem (CID 166476610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).