3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide

C26H23ClFN3O3 — CID 134522109

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide
SMILESO=C(NC1(CO)CCOCC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H23ClFN3O3/c27-22-4-2-1-3-20(22)24-21-10-5-17(25(33)29-26(16-32)11-13-34-14-12-26)15-23(21)31(30-24)19-8-6-18(28)7-9-19/h1-10,15,32H,11-14,16H2,(H,29,33)
InChIKeyNKLWVVJGBRUJTR-UHFFFAOYSA-N
MW479.94 g/mol
LogP4.76
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide (PubChem CID 134522109) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide
PubChem CID134522109
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide
SMILESO=C(NC1(CO)CCOCC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H23ClFN3O3/c27-22-4-2-1-3-20(22)24-21-10-5-17(25(33)29-26(16-32)11-13-34-14-12-26)15-23(21)31(30-24)19-8-6-18(28)7-9-19/h1-10,15,32H,11-14,16H2,(H,29,33)
InChIKeyNKLWVVJGBRUJTR-UHFFFAOYSA-N
XLogP4.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide (CID 134522109) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide is O=C(NC1(CO)CCOCC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide?
The InChIKey is NKLWVVJGBRUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c27-22-4-2-1-3-20(22)24-21-10-5-17(25(33)29-26(16-32)11-13-34-14-12-26)15-23(21)31(30-24)19-8-6-18(28)7-9-19/h1-10,15,32H,11-14,16H2,(H,29,33).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]indazole-6-carboxamide is sourced from PubChem (CID 134522109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).