N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C20H16F5IN4O — CID 167156433

IUPACN-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(C3CC(CI)C3)nc2cc1C(F)F)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H16F5IN4O/c21-18(22)13-7-15-11(9-30(29-15)12-4-10(5-12)8-26)6-16(13)28-19(31)14-2-1-3-17(27-14)20(23,24)25/h1-3,6-7,9-10,12,18H,4-5,8H2,(H,28,31)
InChIKeyNOWLMLYDHAQXEO-UHFFFAOYSA-N
MW550.27 g/mol
LogP6.03
Rot. Bonds5

About N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156433) has the molecular formula C20H16F5IN4O and a molecular weight of 550.27 g/mol. Its IUPAC name is N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID167156433
Molecular FormulaC20H16F5IN4O
Molecular Weight550.27 g/mol
Exact Mass550.03
IUPAC NameN-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(C3CC(CI)C3)nc2cc1C(F)F)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H16F5IN4O/c21-18(22)13-7-15-11(9-30(29-15)12-4-10(5-12)8-26)6-16(13)28-19(31)14-2-1-3-17(27-14)20(23,24)25/h1-3,6-7,9-10,12,18H,4-5,8H2,(H,28,31)
InChIKeyNOWLMLYDHAQXEO-UHFFFAOYSA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156433) is N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2cn(C3CC(CI)C3)nc2cc1C(F)F)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NOWLMLYDHAQXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5IN4O/c21-18(22)13-7-15-11(9-30(29-15)12-4-10(5-12)8-26)6-16(13)28-19(31)14-2-1-3-17(27-14)20(23,24)25/h1-3,6-7,9-10,12,18H,4-5,8H2,(H,28,31).
What are the key properties of N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 550.27 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethyl)-2-[3-(iodomethyl)cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).