[(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid

C23H28F2IN8O2- — CID 162730199

IUPAC[(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid
SMILESCCc1nc(-c2cnn(C)c2Cn2nncc2CC2CC2)ncc1N1C[C@@H]([I-]C(=O)O)CC(F)(F)C1
InChIInChI=1S/C23H28F2IN8O2/c1-3-18-19(33-11-15(26-22(35)36)7-23(24,25)13-33)10-27-21(30-18)17-9-29-32(2)20(17)12-34-16(8-28-31-34)6-14-4-5-14/h8-10,14-15H,3-7,11-13H2,1-2H3,(H,35,36)/q-1/t15-/m0/s1
InChIKeyGWKIYEUYEKTUPI-HNNXBMFYSA-N
MW613.43 g/mol
LogP0.01
Rot. Bonds9

About [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid

[(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid (PubChem CID 162730199) has the molecular formula C23H28F2IN8O2- and a molecular weight of 613.43 g/mol. Its IUPAC name is [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid.

Molecular Properties

Compound Name[(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid
PubChem CID162730199
Molecular FormulaC23H28F2IN8O2-
Molecular Weight613.43 g/mol
Exact Mass613.14
IUPAC Name[(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid
SMILESCCc1nc(-c2cnn(C)c2Cn2nncc2CC2CC2)ncc1N1C[C@@H]([I-]C(=O)O)CC(F)(F)C1
InChIInChI=1S/C23H28F2IN8O2/c1-3-18-19(33-11-15(26-22(35)36)7-23(24,25)13-33)10-27-21(30-18)17-9-29-32(2)20(17)12-34-16(8-28-31-34)6-14-4-5-14/h8-10,14-15H,3-7,11-13H2,1-2H3,(H,35,36)/q-1/t15-/m0/s1
InChIKeyGWKIYEUYEKTUPI-HNNXBMFYSA-N
XLogP0.01
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.43
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid?
The IUPAC name of [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid (CID 162730199) is [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid.
What is the SMILES notation for [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid?
The canonical SMILES for [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid is CCc1nc(-c2cnn(C)c2Cn2nncc2CC2CC2)ncc1N1C[C@@H]([I-]C(=O)O)CC(F)(F)C1.
What is the InChIKey of [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid?
The InChIKey is GWKIYEUYEKTUPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28F2IN8O2/c1-3-18-19(33-11-15(26-22(35)36)7-23(24,25)13-33)10-27-21(30-18)17-9-29-32(2)20(17)12-34-16(8-28-31-34)6-14-4-5-14/h8-10,14-15H,3-7,11-13H2,1-2H3,(H,35,36)/q-1/t15-/m0/s1.
What are the key properties of [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid?
[(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid has a molecular weight of 613.43 g/mol, XLogP of 0.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]iodanuidylformic acid is sourced from PubChem (CID 162730199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).