N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine

C29H26F3N5O2 — CID 118663655

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)ccn2)c(OC)c1
InChIInChI=1S/C29H26F3N5O2/c1-18(34-16-22-9-10-23(38-2)15-26(22)39-3)24-13-20(11-12-33-24)19-7-8-21-17-35-37(25(21)14-19)28-6-4-5-27(36-28)29(30,31)32/h4-15,17-18,34H,16H2,1-3H3
InChIKeyBMBDLXININABPF-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.37
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine

N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine (PubChem CID 118663655) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine
PubChem CID118663655
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)ccn2)c(OC)c1
InChIInChI=1S/C29H26F3N5O2/c1-18(34-16-22-9-10-23(38-2)15-26(22)39-3)24-13-20(11-12-33-24)19-7-8-21-17-35-37(25(21)14-19)28-6-4-5-27(36-28)29(30,31)32/h4-15,17-18,34H,16H2,1-3H3
InChIKeyBMBDLXININABPF-UHFFFAOYSA-N
XLogP6.37
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine (CID 118663655) is N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine is COc1ccc(CNC(C)c2cc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)ccn2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine?
The InChIKey is BMBDLXININABPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-18(34-16-22-9-10-23(38-2)15-26(22)39-3)24-13-20(11-12-33-24)19-7-8-21-17-35-37(25(21)14-19)28-6-4-5-27(36-28)29(30,31)32/h4-15,17-18,34H,16H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine?
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine has a molecular weight of 533.55 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 118663655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).