N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide

C21H18F4N4O — CID 129127275

IUPACN-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C21H18F4N4O/c1-12-5-6-15(22)19(9-12)29-18-4-2-3-16(14(18)11-27-29)28-20(30)17-10-13(7-8-26-17)21(23,24)25/h5-11,16H,2-4H2,1H3,(H,28,30)/t16-/m1/s1
InChIKeyADJDTKWSVRYLJU-MRXNPFEDSA-N
MW418.39 g/mol
LogP4.54
Rot. Bonds3

About N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 129127275) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID129127275
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC NameN-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C21H18F4N4O/c1-12-5-6-15(22)19(9-12)29-18-4-2-3-16(14(18)11-27-29)28-20(30)17-10-13(7-8-26-17)21(23,24)25/h5-11,16H,2-4H2,1H3,(H,28,30)/t16-/m1/s1
InChIKeyADJDTKWSVRYLJU-MRXNPFEDSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 129127275) is N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2cc(C(F)(F)F)ccn2)c1.
What is the InChIKey of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ADJDTKWSVRYLJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F4N4O/c1-12-5-6-15(22)19(9-12)29-18-4-2-3-16(14(18)11-27-29)28-20(30)17-10-13(7-8-26-17)21(23,24)25/h5-11,16H,2-4H2,1H3,(H,28,30)/t16-/m1/s1.
What are the key properties of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 418.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 129127275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).