ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate

C22H18F4N4O2S — CID 142323489

IUPACethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2cc(SCC)c(-c3[nH]c4cc(C(F)(F)F)cnc4c3F)nc2c1
InChIInChI=1S/C22H18F4N4O2S/c1-3-32-21(31)28-13-6-5-11-7-16(33-4-2)19(29-14(11)9-13)20-17(23)18-15(30-20)8-12(10-27-18)22(24,25)26/h5-10,30H,3-4H2,1-2H3,(H,28,31)
InChIKeyVLONAQWIUDAJOJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.62
Rot. Bonds5

About ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate

ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate (PubChem CID 142323489) has the molecular formula C22H18F4N4O2S and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate
PubChem CID142323489
Molecular FormulaC22H18F4N4O2S
Molecular Weight478.47 g/mol
Exact Mass478.11
IUPAC Nameethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2cc(SCC)c(-c3[nH]c4cc(C(F)(F)F)cnc4c3F)nc2c1
InChIInChI=1S/C22H18F4N4O2S/c1-3-32-21(31)28-13-6-5-11-7-16(33-4-2)19(29-14(11)9-13)20-17(23)18-15(30-20)8-12(10-27-18)22(24,25)26/h5-10,30H,3-4H2,1-2H3,(H,28,31)
InChIKeyVLONAQWIUDAJOJ-UHFFFAOYSA-N
XLogP6.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate?
The IUPAC name of ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate (CID 142323489) is ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate.
What is the SMILES notation for ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate?
The canonical SMILES for ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate is CCOC(=O)Nc1ccc2cc(SCC)c(-c3[nH]c4cc(C(F)(F)F)cnc4c3F)nc2c1.
What is the InChIKey of ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate?
The InChIKey is VLONAQWIUDAJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O2S/c1-3-32-21(31)28-13-6-5-11-7-16(33-4-2)19(29-14(11)9-13)20-17(23)18-15(30-20)8-12(10-27-18)22(24,25)26/h5-10,30H,3-4H2,1-2H3,(H,28,31).
What are the key properties of ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate?
ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate has a molecular weight of 478.47 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate is sourced from PubChem (CID 142323489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).