N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine

C21H17F3N4O — CID 155566968

IUPACN-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(-c3cccnc3)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H17F3N4O/c1-29-17-7-4-14(5-8-17)12-26-20-18-11-15(21(22,23)24)6-9-19(18)28(27-20)16-3-2-10-25-13-16/h2-11,13H,12H2,1H3,(H,26,27)
InChIKeyDZGCWNQRWOUSDZ-UHFFFAOYSA-N
MW398.39 g/mol
LogP5.06
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine

N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine (PubChem CID 155566968) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine
PubChem CID155566968
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(-c3cccnc3)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H17F3N4O/c1-29-17-7-4-14(5-8-17)12-26-20-18-11-15(21(22,23)24)6-9-19(18)28(27-20)16-3-2-10-25-13-16/h2-11,13H,12H2,1H3,(H,26,27)
InChIKeyDZGCWNQRWOUSDZ-UHFFFAOYSA-N
XLogP5.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine (CID 155566968) is N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine is COc1ccc(CNc2nn(-c3cccnc3)c3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine?
The InChIKey is DZGCWNQRWOUSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-29-17-7-4-14(5-8-17)12-26-20-18-11-15(21(22,23)24)6-9-19(18)28(27-20)16-3-2-10-25-13-16/h2-11,13H,12H2,1H3,(H,26,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine?
N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine has a molecular weight of 398.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-pyridin-3-yl-5-(trifluoromethyl)indazol-3-amine is sourced from PubChem (CID 155566968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).