N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide

C23H21F3I2N6O2 — CID 155448855

IUPACN-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCOc1cc2nn(C3CCC(C(I)I)CC3)cc2cc1NC(=O)c1ncn2ccc(C(F)(F)F)nc12
InChIInChI=1S/C23H21F3I2N6O2/c1-36-17-9-15-13(10-34(32-15)14-4-2-12(3-5-14)20(27)28)8-16(17)30-22(35)19-21-31-18(23(24,25)26)6-7-33(21)11-29-19/h6-12,14,20H,2-5H2,1H3,(H,30,35)
InChIKeyZNPLQYOZEYWUQY-UHFFFAOYSA-N
MW724.26 g/mol
LogP6.29
Rot. Bonds5

About N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide

N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide (PubChem CID 155448855) has the molecular formula C23H21F3I2N6O2 and a molecular weight of 724.26 g/mol. Its IUPAC name is N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide
PubChem CID155448855
Molecular FormulaC23H21F3I2N6O2
Molecular Weight724.26 g/mol
Exact Mass723.98
IUPAC NameN-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCOc1cc2nn(C3CCC(C(I)I)CC3)cc2cc1NC(=O)c1ncn2ccc(C(F)(F)F)nc12
InChIInChI=1S/C23H21F3I2N6O2/c1-36-17-9-15-13(10-34(32-15)14-4-2-12(3-5-14)20(27)28)8-16(17)30-22(35)19-21-31-18(23(24,25)26)6-7-33(21)11-29-19/h6-12,14,20H,2-5H2,1H3,(H,30,35)
InChIKeyZNPLQYOZEYWUQY-UHFFFAOYSA-N
XLogP6.29
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.26
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide (CID 155448855) is N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide is COc1cc2nn(C3CCC(C(I)I)CC3)cc2cc1NC(=O)c1ncn2ccc(C(F)(F)F)nc12.
What is the InChIKey of N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide?
The InChIKey is ZNPLQYOZEYWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3I2N6O2/c1-36-17-9-15-13(10-34(32-15)14-4-2-12(3-5-14)20(27)28)8-16(17)30-22(35)19-21-31-18(23(24,25)26)6-7-33(21)11-29-19/h6-12,14,20H,2-5H2,1H3,(H,30,35).
What are the key properties of N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide?
N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide has a molecular weight of 724.26 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diiodomethyl)cyclohexyl]-6-methoxyindazol-5-yl]-2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 155448855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).