4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide

C21H22FN7O2 — CID 139366006

IUPAC4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3F)n(C)n2)ccc1C(=O)NC(C)C
InChIInChI=1S/C21H22FN7O2/c1-11(2)24-20(30)13-6-5-12(9-17(13)31-4)19-26-21(29(3)28-19)25-16-8-7-15-14(18(16)22)10-23-27-15/h5-11H,1-4H3,(H,23,27)(H,24,30)(H,25,26,28)
InChIKeyMXJHKHXQEOHSKE-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.39
Rot. Bonds6

About 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide

4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide (PubChem CID 139366006) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide
PubChem CID139366006
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3F)n(C)n2)ccc1C(=O)NC(C)C
InChIInChI=1S/C21H22FN7O2/c1-11(2)24-20(30)13-6-5-12(9-17(13)31-4)19-26-21(29(3)28-19)25-16-8-7-15-14(18(16)22)10-23-27-15/h5-11H,1-4H3,(H,23,27)(H,24,30)(H,25,26,28)
InChIKeyMXJHKHXQEOHSKE-UHFFFAOYSA-N
XLogP3.39
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide (CID 139366006) is 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3F)n(C)n2)ccc1C(=O)NC(C)C.
What is the InChIKey of 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide?
The InChIKey is MXJHKHXQEOHSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-11(2)24-20(30)13-6-5-12(9-17(13)31-4)19-26-21(29(3)28-19)25-16-8-7-15-14(18(16)22)10-23-27-15/h5-11H,1-4H3,(H,23,27)(H,24,30)(H,25,26,28).
What are the key properties of 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide?
4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide has a molecular weight of 423.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 139366006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).