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

C29H23ClFN3O3 — CID 146220192

IUPAC3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C29H23ClFN3O3/c30-24-9-5-4-8-22(24)27-23-15-10-19(16-26(23)34(33-27)21-13-11-20(31)12-14-21)29(37)32-25(17-35)28(36)18-6-2-1-3-7-18/h1-16,25,28,35-36H,17H2,(H,32,37)/t25-,28-/m0/s1
InChIKeyWAKJJYUFDKAGKA-LSYYVWMOSA-N
MW515.97 g/mol
LogP5.31
Rot. Bonds7

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

3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 146220192) has the molecular formula C29H23ClFN3O3 and a molecular weight of 515.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID146220192
Molecular FormulaC29H23ClFN3O3
Molecular Weight515.97 g/mol
Exact Mass515.14
IUPAC Name3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C29H23ClFN3O3/c30-24-9-5-4-8-22(24)27-23-15-10-19(16-26(23)34(33-27)21-13-11-20(31)12-14-21)29(37)32-25(17-35)28(36)18-6-2-1-3-7-18/h1-16,25,28,35-36H,17H2,(H,32,37)/t25-,28-/m0/s1
InChIKeyWAKJJYUFDKAGKA-LSYYVWMOSA-N
XLogP5.31
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide (CID 146220192) is 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide is O=C(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is WAKJJYUFDKAGKA-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H23ClFN3O3/c30-24-9-5-4-8-22(24)27-23-15-10-19(16-26(23)34(33-27)21-13-11-20(31)12-14-21)29(37)32-25(17-35)28(36)18-6-2-1-3-7-18/h1-16,25,28,35-36H,17H2,(H,32,37)/t25-,28-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 515.97 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 146220192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).