3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide

C28H32IN7O3 — CID 177062696

IUPAC3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(C)C(=O)c3c(I)c(CC)nn3C)cc12
InChIInChI=1S/C28H32IN7O3/c1-6-21-19-16-18(11-12-23(19)36(32-21)24-10-8-9-14-38-24)20-17-30-35(5)28(20)39-15-13-33(3)27(37)26-25(29)22(7-2)31-34(26)4/h1,11-12,16-17,24H,7-10,13-15H2,2-5H3
InChIKeyHLYUAAACMHIDMK-UHFFFAOYSA-N
MW641.51 g/mol
LogP4.17
Rot. Bonds8

About 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide

3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 177062696) has the molecular formula C28H32IN7O3 and a molecular weight of 641.51 g/mol. Its IUPAC name is 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
PubChem CID177062696
Molecular FormulaC28H32IN7O3
Molecular Weight641.51 g/mol
Exact Mass641.16
IUPAC Name3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(C)C(=O)c3c(I)c(CC)nn3C)cc12
InChIInChI=1S/C28H32IN7O3/c1-6-21-19-16-18(11-12-23(19)36(32-21)24-10-8-9-14-38-24)20-17-30-35(5)28(20)39-15-13-33(3)27(37)26-25(29)22(7-2)31-34(26)4/h1,11-12,16-17,24H,7-10,13-15H2,2-5H3
InChIKeyHLYUAAACMHIDMK-UHFFFAOYSA-N
XLogP4.17
TPSA92.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide (CID 177062696) is 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide is C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(C)C(=O)c3c(I)c(CC)nn3C)cc12.
What is the InChIKey of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is HLYUAAACMHIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32IN7O3/c1-6-21-19-16-18(11-12-23(19)36(32-21)24-10-8-9-14-38-24)20-17-30-35(5)28(20)39-15-13-33(3)27(37)26-25(29)22(7-2)31-34(26)4/h1,11-12,16-17,24H,7-10,13-15H2,2-5H3.
What are the key properties of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 641.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 177062696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).