benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate

C30H25F3N6O2 — CID 156725740

IUPACbenzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1cnc2ccc(-c3c(-c4cccc(C(F)(F)F)n4)nn4c3CCC4)cc2n1)OCc1ccccc1
InChIInChI=1S/C30H25F3N6O2/c31-30(32,33)26-10-4-8-23(37-26)28-27(25-9-5-15-39(25)38-28)20-11-12-22-24(16-20)36-21(17-35-22)13-14-34-29(40)41-18-19-6-2-1-3-7-19/h1-4,6-8,10-12,16-17H,5,9,13-15,18H2,(H,34,40)
InChIKeyWMMDHKVGZDTYEJ-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.99
Rot. Bonds7

About benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate

benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate (PubChem CID 156725740) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate
PubChem CID156725740
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Namebenzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1cnc2ccc(-c3c(-c4cccc(C(F)(F)F)n4)nn4c3CCC4)cc2n1)OCc1ccccc1
InChIInChI=1S/C30H25F3N6O2/c31-30(32,33)26-10-4-8-23(37-26)28-27(25-9-5-15-39(25)38-28)20-11-12-22-24(16-20)36-21(17-35-22)13-14-34-29(40)41-18-19-6-2-1-3-7-19/h1-4,6-8,10-12,16-17H,5,9,13-15,18H2,(H,34,40)
InChIKeyWMMDHKVGZDTYEJ-UHFFFAOYSA-N
XLogP5.99
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate (CID 156725740) is benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate is O=C(NCCc1cnc2ccc(-c3c(-c4cccc(C(F)(F)F)n4)nn4c3CCC4)cc2n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate?
The InChIKey is WMMDHKVGZDTYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c31-30(32,33)26-10-4-8-23(37-26)28-27(25-9-5-15-39(25)38-28)20-11-12-22-24(16-20)36-21(17-35-22)13-14-34-29(40)41-18-19-6-2-1-3-7-19/h1-4,6-8,10-12,16-17H,5,9,13-15,18H2,(H,34,40).
What are the key properties of benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate?
benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate has a molecular weight of 558.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate is sourced from PubChem (CID 156725740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).