fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C21H20ClFN6O2 — CID 136502604

IUPACfluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESNc1ncnn2c(C3CCC(C(=O)OCF)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12
InChIInChI=1S/C21H20ClFN6O2/c22-14-3-1-2-13-8-15(27-16(13)14)17-18-19(24)25-10-26-29(18)20(28-17)11-4-6-12(7-5-11)21(30)31-9-23/h1-3,8,10-12,27H,4-7,9H2,(H2,24,25,26)
InChIKeyTYBNBMGGTZKDOA-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.25
Rot. Bonds4

About fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 136502604) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namefluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID136502604
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Namefluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESNc1ncnn2c(C3CCC(C(=O)OCF)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12
InChIInChI=1S/C21H20ClFN6O2/c22-14-3-1-2-13-8-15(27-16(13)14)17-18-19(24)25-10-26-29(18)20(28-17)11-4-6-12(7-5-11)21(30)31-9-23/h1-3,8,10-12,27H,4-7,9H2,(H2,24,25,26)
InChIKeyTYBNBMGGTZKDOA-UHFFFAOYSA-N
XLogP4.25
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 136502604) is fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is Nc1ncnn2c(C3CCC(C(=O)OCF)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12.
What is the InChIKey of fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is TYBNBMGGTZKDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c22-14-3-1-2-13-8-15(27-16(13)14)17-18-19(24)25-10-26-29(18)20(28-17)11-4-6-12(7-5-11)21(30)31-9-23/h1-3,8,10-12,27H,4-7,9H2,(H2,24,25,26).
What are the key properties of fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 442.88 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 136502604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).