3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide

C29H23ClFN3O2 — CID 134522884

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C29H23ClFN3O2/c1-18(28(35)19-7-3-2-4-8-19)32-29(36)20-11-16-24-26(17-20)34(22-14-12-21(31)13-15-22)33-27(24)23-9-5-6-10-25(23)30/h2-18,28,35H,1H3,(H,32,36)/t18-,28-/m1/s1
InChIKeyYWQMVOJRMLTSCY-KWMCUTETSA-N
MW499.97 g/mol
LogP6.34
Rot. Bonds6

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide (PubChem CID 134522884) has the molecular formula C29H23ClFN3O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide
PubChem CID134522884
Molecular FormulaC29H23ClFN3O2
Molecular Weight499.97 g/mol
Exact Mass499.15
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C29H23ClFN3O2/c1-18(28(35)19-7-3-2-4-8-19)32-29(36)20-11-16-24-26(17-20)34(22-14-12-21(31)13-15-22)33-27(24)23-9-5-6-10-25(23)30/h2-18,28,35H,1H3,(H,32,36)/t18-,28-/m1/s1
InChIKeyYWQMVOJRMLTSCY-KWMCUTETSA-N
XLogP6.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide (CID 134522884) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide is C[C@@H](NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)[C@@H](O)c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide?
The InChIKey is YWQMVOJRMLTSCY-KWMCUTETSA-N. The full InChI is InChI=1S/C29H23ClFN3O2/c1-18(28(35)19-7-3-2-4-8-19)32-29(36)20-11-16-24-26(17-20)34(22-14-12-21(31)13-15-22)33-27(24)23-9-5-6-10-25(23)30/h2-18,28,35H,1H3,(H,32,36)/t18-,28-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide has a molecular weight of 499.97 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]indazole-6-carboxamide is sourced from PubChem (CID 134522884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).