4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide

C21H20ClFIN7O — CID 139365746

IUPAC4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide
SMILESCCNC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1C(C)(F)I
InChIInChI=1S/C21H20ClFIN7O/c1-4-25-19(32)12-6-5-11(9-14(12)21(2,23)24)18-28-20(31(3)30-18)27-16-8-7-15-13(17(16)22)10-26-29-15/h5-10H,4H2,1-3H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKeyMPSGQZIEHRNCGK-UHFFFAOYSA-N
MW567.79 g/mol
LogP5.08
Rot. Bonds6

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide (PubChem CID 139365746) has the molecular formula C21H20ClFIN7O and a molecular weight of 567.79 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide
PubChem CID139365746
Molecular FormulaC21H20ClFIN7O
Molecular Weight567.79 g/mol
Exact Mass567.04
IUPAC Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide
SMILESCCNC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1C(C)(F)I
InChIInChI=1S/C21H20ClFIN7O/c1-4-25-19(32)12-6-5-11(9-14(12)21(2,23)24)18-28-20(31(3)30-18)27-16-8-7-15-13(17(16)22)10-26-29-15/h5-10H,4H2,1-3H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKeyMPSGQZIEHRNCGK-UHFFFAOYSA-N
XLogP5.08
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.79
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide?
The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide (CID 139365746) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide.
What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide?
The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide is CCNC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1C(C)(F)I.
What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide?
The InChIKey is MPSGQZIEHRNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFIN7O/c1-4-25-19(32)12-6-5-11(9-14(12)21(2,23)24)18-28-20(31(3)30-18)27-16-8-7-15-13(17(16)22)10-26-29-15/h5-10H,4H2,1-3H3,(H,25,32)(H,26,29)(H,27,28,30).
What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide?
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide has a molecular weight of 567.79 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(1-fluoro-1-iodoethyl)benzamide is sourced from PubChem (CID 139365746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).