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

C25H21ClFN3O2 — CID 134522043

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide
SMILESO=C(NC1CCOCC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O2/c26-22-4-2-1-3-20(22)24-21-10-5-16(25(31)28-18-11-13-32-14-12-18)15-23(21)30(29-24)19-8-6-17(27)7-9-19/h1-10,15,18H,11-14H2,(H,28,31)
InChIKeyDMIFRWVSDPBKEQ-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.39
Rot. Bonds4

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

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide (PubChem CID 134522043) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide
PubChem CID134522043
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide
SMILESO=C(NC1CCOCC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O2/c26-22-4-2-1-3-20(22)24-21-10-5-16(25(31)28-18-11-13-32-14-12-18)15-23(21)30(29-24)19-8-6-17(27)7-9-19/h1-10,15,18H,11-14H2,(H,28,31)
InChIKeyDMIFRWVSDPBKEQ-UHFFFAOYSA-N
XLogP5.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide (CID 134522043) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide is O=C(NC1CCOCC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide?
The InChIKey is DMIFRWVSDPBKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c26-22-4-2-1-3-20(22)24-21-10-5-16(25(31)28-18-11-13-32-14-12-18)15-23(21)30(29-24)19-8-6-17(27)7-9-19/h1-10,15,18H,11-14H2,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide has a molecular weight of 449.91 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).