5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol

C50H46F6N6O6 — CID 155816806

IUPAC5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol
SMILESCc1cc2c(-c3nc4cc(C(F)(F)F)ccn4c3NC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(-c3nc4cc(C(F)(F)F)ccn4c3NC3CCCCC3)c(O)c(O)cc2c1O
InChIInChI=1S/C50H46F6N6O6/c1-23-17-29-31(21-33(63)45(67)39(29)41-47(57-27-9-5-3-6-10-27)61-15-13-25(49(51,52)53)19-35(61)59-41)43(65)37(23)38-24(2)18-30-32(44(38)66)22-34(64)46(68)40(30)42-48(58-28-11-7-4-8-12-28)62-16-14-26(50(54,55)56)20-36(62)60-42/h13-22,27-28,57-58,63-68H,3-12H2,1-2H3
InChIKeyNAOIHGTYKZIURC-UHFFFAOYSA-N
MW940.94 g/mol
LogP12.67
Rot. Bonds7

About 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol

5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol (PubChem CID 155816806) has the molecular formula C50H46F6N6O6 and a molecular weight of 940.94 g/mol. Its IUPAC name is 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol.

Molecular Properties

Compound Name5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol
PubChem CID155816806
Molecular FormulaC50H46F6N6O6
Molecular Weight940.94 g/mol
Exact Mass940.34
IUPAC Name5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol
SMILESCc1cc2c(-c3nc4cc(C(F)(F)F)ccn4c3NC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(-c3nc4cc(C(F)(F)F)ccn4c3NC3CCCCC3)c(O)c(O)cc2c1O
InChIInChI=1S/C50H46F6N6O6/c1-23-17-29-31(21-33(63)45(67)39(29)41-47(57-27-9-5-3-6-10-27)61-15-13-25(49(51,52)53)19-35(61)59-41)43(65)37(23)38-24(2)18-30-32(44(38)66)22-34(64)46(68)40(30)42-48(58-28-11-7-4-8-12-28)62-16-14-26(50(54,55)56)20-36(62)60-42/h13-22,27-28,57-58,63-68H,3-12H2,1-2H3
InChIKeyNAOIHGTYKZIURC-UHFFFAOYSA-N
XLogP12.67
TPSA180.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500940.94
LogP ≤ 512.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
The IUPAC name of 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol (CID 155816806) is 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol.
What is the SMILES notation for 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
The canonical SMILES for 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol is Cc1cc2c(-c3nc4cc(C(F)(F)F)ccn4c3NC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(-c3nc4cc(C(F)(F)F)ccn4c3NC3CCCCC3)c(O)c(O)cc2c1O.
What is the InChIKey of 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
The InChIKey is NAOIHGTYKZIURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F6N6O6/c1-23-17-29-31(21-33(63)45(67)39(29)41-47(57-27-9-5-3-6-10-27)61-15-13-25(49(51,52)53)19-35(61)59-41)43(65)37(23)38-24(2)18-30-32(44(38)66)22-34(64)46(68)40(30)42-48(58-28-11-7-4-8-12-28)62-16-14-26(50(54,55)56)20-36(62)60-42/h13-22,27-28,57-58,63-68H,3-12H2,1-2H3.
What are the key properties of 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol has a molecular weight of 940.94 g/mol, XLogP of 12.67, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[5-[3-(cyclohexylamino)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol is sourced from PubChem (CID 155816806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).