ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate

C31H35FN6O3 — CID 67679243

IUPACethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(CN5CCN(CC)CC5)c(CF)c4)c3)ccc12
InChIInChI=1S/C31H35FN6O3/c1-3-37-12-14-38(15-13-37)20-23-8-10-26(17-24(23)19-32)34-31(40)33-25-7-5-6-21(16-25)22-9-11-27-28(18-22)35-36-29(27)30(39)41-4-2/h5-11,16-18H,3-4,12-15,19-20H2,1-2H3,(H,35,36)(H2,33,34,40)
InChIKeyNQUKSUSINWXXNG-UHFFFAOYSA-N
MW558.66 g/mol
LogP5.66
Rot. Bonds9

About ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 67679243) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
PubChem CID67679243
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC Nameethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(CN5CCN(CC)CC5)c(CF)c4)c3)ccc12
InChIInChI=1S/C31H35FN6O3/c1-3-37-12-14-38(15-13-37)20-23-8-10-26(17-24(23)19-32)34-31(40)33-25-7-5-6-21(16-25)22-9-11-27-28(18-22)35-36-29(27)30(39)41-4-2/h5-11,16-18H,3-4,12-15,19-20H2,1-2H3,(H,35,36)(H2,33,34,40)
InChIKeyNQUKSUSINWXXNG-UHFFFAOYSA-N
XLogP5.66
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (CID 67679243) is ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(CN5CCN(CC)CC5)c(CF)c4)c3)ccc12.
What is the InChIKey of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is NQUKSUSINWXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-3-37-12-14-38(15-13-37)20-23-8-10-26(17-24(23)19-32)34-31(40)33-25-7-5-6-21(16-25)22-9-11-27-28(18-22)35-36-29(27)30(39)41-4-2/h5-11,16-18H,3-4,12-15,19-20H2,1-2H3,(H,35,36)(H2,33,34,40).
What are the key properties of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 67679243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).