2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate

C23H25F3N4O4 — CID 175153645

IUPAC2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.NC(=O)c1cccc2cn(-c3ccc(NCC4(CO)CCC4)cc3)nc12
InChIInChI=1S/C20H22N4O2.C3H3F3O2/c21-19(26)17-4-1-3-14-11-24(23-18(14)17)16-7-5-15(6-8-16)22-12-20(13-25)9-2-10-20;1-8-2(7)3(4,5)6/h1,3-8,11,22,25H,2,9-10,12-13H2,(H2,21,26);1H3
InChIKeyCMAAORDQCOEWKA-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate

2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate (PubChem CID 175153645) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
PubChem CID175153645
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.NC(=O)c1cccc2cn(-c3ccc(NCC4(CO)CCC4)cc3)nc12
InChIInChI=1S/C20H22N4O2.C3H3F3O2/c21-19(26)17-4-1-3-14-11-24(23-18(14)17)16-7-5-15(6-8-16)22-12-20(13-25)9-2-10-20;1-8-2(7)3(4,5)6/h1,3-8,11,22,25H,2,9-10,12-13H2,(H2,21,26);1H3
InChIKeyCMAAORDQCOEWKA-UHFFFAOYSA-N
XLogP3.42
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate (CID 175153645) is 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.NC(=O)c1cccc2cn(-c3ccc(NCC4(CO)CCC4)cc3)nc12.
What is the InChIKey of 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate?
The InChIKey is CMAAORDQCOEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C3H3F3O2/c21-19(26)17-4-1-3-14-11-24(23-18(14)17)16-7-5-15(6-8-16)22-12-20(13-25)9-2-10-20;1-8-2(7)3(4,5)6/h1,3-8,11,22,25H,2,9-10,12-13H2,(H2,21,26);1H3.
What are the key properties of 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate?
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate has a molecular weight of 478.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175153645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).