CID 166079773

C58H64F6N12O4+2 — CID 166079773

IUPAC—
SMILESCC.C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C([C]5N=NC=[N+]5C)=C5CCC5)c4)c(=O)n3c2)C1.C[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCOC4=O)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H31F3N6O.C27H27F3N6O3.C2H6/c1-19-6-5-11-36(14-19)15-20-12-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-10-4-9-22(13-23)26(21-7-3-8-21)27-34-33-18-35(27)2;1-33-16-31-32-24(33)23(18-5-2-6-18)19-7-3-8-20(12-19)35-15-22-21(27(28,29)30)11-17(14-36(22)25(35)37)13-34-9-4-10-39-26(34)38;1-2/h4,9-10,12-13,16-19H,3,5-8,11,14-15H2,1-2H3;3,7-8,11-12,14-16,18,23H,2,4-6,9-10,13H2,1H3;1-2H3/q2*+1;/t19-;23-;/m01./s1
InChIKeyBSSHARJLTOKJLC-HKRJWQKKSA-N
MW1107.22 g/mol
LogP11.89
Rot. Bonds11

About CID 166079773

CID 166079773 (PubChem CID 166079773) has the molecular formula C58H64F6N12O4+2 and a molecular weight of 1107.22 g/mol.

Molecular Properties

Compound NameCID 166079773
PubChem CID166079773
Molecular FormulaC58H64F6N12O4+2
Molecular Weight1107.22 g/mol
Exact Mass1106.51
IUPAC Name—
SMILESCC.C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C([C]5N=NC=[N+]5C)=C5CCC5)c4)c(=O)n3c2)C1.C[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCOC4=O)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H31F3N6O.C27H27F3N6O3.C2H6/c1-19-6-5-11-36(14-19)15-20-12-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-10-4-9-22(13-23)26(21-7-3-8-21)27-34-33-18-35(27)2;1-33-16-31-32-24(33)23(18-5-2-6-18)19-7-3-8-20(12-19)35-15-22-21(27(28,29)30)11-17(14-36(22)25(35)37)13-34-9-4-10-39-26(34)38;1-2/h4,9-10,12-13,16-19H,3,5-8,11,14-15H2,1-2H3;3,7-8,11-12,14-16,18,23H,2,4-6,9-10,13H2,1H3;1-2H3/q2*+1;/t19-;23-;/m01./s1
InChIKeyBSSHARJLTOKJLC-HKRJWQKKSA-N
XLogP11.89
TPSA141.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.22
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 178155957
CID 178155957
CID 166080332
CID 166080332
CID 166080028
CID 166080028
2-[3-[cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080031
CID 166079570
CID 166079570
CID 166080318
CID 166080318
CID 178155775
CID 178155775
2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080073
2-[3-[cyclobutyl-(5-methyl-1,3-thiazol-4-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753041
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[(4-methyl-1H-pyrazol-5-yl)-(oxetan-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080192
3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one
CID 167186456
CID 178155764
CID 178155764

Frequently Asked Questions

What is the IUPAC name of CID 166079773?
The IUPAC name of CID 166079773 (CID 166079773) is not available.
What is the SMILES notation for CID 166079773?
The canonical SMILES for CID 166079773 is CC.C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C([C]5N=NC=[N+]5C)=C5CCC5)c4)c(=O)n3c2)C1.C[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCOC4=O)cn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166079773?
The InChIKey is BSSHARJLTOKJLC-HKRJWQKKSA-N. The full InChI is InChI=1S/C29H31F3N6O.C27H27F3N6O3.C2H6/c1-19-6-5-11-36(14-19)15-20-12-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-10-4-9-22(13-23)26(21-7-3-8-21)27-34-33-18-35(27)2;1-33-16-31-32-24(33)23(18-5-2-6-18)19-7-3-8-20(12-19)35-15-22-21(27(28,29)30)11-17(14-36(22)25(35)37)13-34-9-4-10-39-26(34)38;1-2/h4,9-10,12-13,16-19H,3,5-8,11,14-15H2,1-2H3;3,7-8,11-12,14-16,18,23H,2,4-6,9-10,13H2,1H3;1-2H3/q2*+1;/t19-;23-;/m01./s1.
What are the key properties of CID 166079773?
CID 166079773 has a molecular weight of 1107.22 g/mol, XLogP of 11.89, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166079773 is sourced from PubChem (CID 166079773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).