1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine

C21H21F4N3O — CID 155535883

IUPAC1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1F
InChIInChI=1S/C21H21F4N3O/c1-29-19-9-6-13(10-17(19)22)12-26-20-16-11-14(21(23,24)25)7-8-18(16)28(27-20)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,26,27)
InChIKeyBMPTWPVJXUFUHA-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.93
Rot. Bonds5

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

1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine (PubChem CID 155535883) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine.

Molecular Properties

Compound Name1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
PubChem CID155535883
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1F
InChIInChI=1S/C21H21F4N3O/c1-29-19-9-6-13(10-17(19)22)12-26-20-16-11-14(21(23,24)25)7-8-18(16)28(27-20)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,26,27)
InChIKeyBMPTWPVJXUFUHA-UHFFFAOYSA-N
XLogP5.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The IUPAC name of 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine (CID 155535883) is 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine.
What is the SMILES notation for 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The canonical SMILES for 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine is COc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1F.
What is the InChIKey of 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The InChIKey is BMPTWPVJXUFUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O/c1-29-19-9-6-13(10-17(19)22)12-26-20-16-11-14(21(23,24)25)7-8-18(16)28(27-20)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,26,27).
What are the key properties of 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine has a molecular weight of 407.41 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine is sourced from PubChem (CID 155535883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).