2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C20H22ClF3N4O3 — CID 89486664

IUPAC2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(Cl)c(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C20H22ClF3N4O3/c1-19(2,3)26-18(30)27-7-8-28-13(10-27)15(17(25)29)14(16(28)21)11-5-4-6-12(9-11)31-20(22,23)24/h4-6,9H,7-8,10H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyDLPHPAVKHHQHED-UHFFFAOYSA-N
MW458.87 g/mol
LogP4.13
Rot. Bonds3

About 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 89486664) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID89486664
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Name2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(Cl)c(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C20H22ClF3N4O3/c1-19(2,3)26-18(30)27-7-8-28-13(10-27)15(17(25)29)14(16(28)21)11-5-4-6-12(9-11)31-20(22,23)24/h4-6,9H,7-8,10H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyDLPHPAVKHHQHED-UHFFFAOYSA-N
XLogP4.13
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 89486664) is 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCn2c(Cl)c(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1.
What is the InChIKey of 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is DLPHPAVKHHQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-19(2,3)26-18(30)27-7-8-28-13(10-27)15(17(25)29)14(16(28)21)11-5-4-6-12(9-11)31-20(22,23)24/h4-6,9H,7-8,10H2,1-3H3,(H2,25,29)(H,26,30).
What are the key properties of 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 458.87 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 89486664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).