N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C22H23FN4O2 — CID 129104676

IUPACN-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2onc3c2CCCC3)c1
InChIInChI=1S/C22H23FN4O2/c1-13-9-10-16(23)20(11-13)27-19-8-4-7-17(15(19)12-24-27)25-22(28)21-14-5-2-3-6-18(14)26-29-21/h9-12,17H,2-8H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyQCYACHGROOAKHF-QGZVFWFLSA-N
MW394.45 g/mol
LogP3.99
Rot. Bonds3

About N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 129104676) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID129104676
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2onc3c2CCCC3)c1
InChIInChI=1S/C22H23FN4O2/c1-13-9-10-16(23)20(11-13)27-19-8-4-7-17(15(19)12-24-27)25-22(28)21-14-5-2-3-6-18(14)26-29-21/h9-12,17H,2-8H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyQCYACHGROOAKHF-QGZVFWFLSA-N
XLogP3.99
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 129104676) is N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is Cc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2onc3c2CCCC3)c1.
What is the InChIKey of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is QCYACHGROOAKHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-13-9-10-16(23)20(11-13)27-19-8-4-7-17(15(19)12-24-27)25-22(28)21-14-5-2-3-6-18(14)26-29-21/h9-12,17H,2-8H2,1H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[(4R)-1-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 129104676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).