N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C18H22FN3O — CID 5064844

IUPACN-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F
InChIInChI=1S/C18H22FN3O/c1-18(2,3)20-17(23)22-12-11-21-10-6-9-15(21)16(22)13-7-4-5-8-14(13)19/h4-10,16H,11-12H2,1-3H3,(H,20,23)
InChIKeyPBVULLRINDWBNR-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.54
Rot. Bonds1

About N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 5064844) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID5064844
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC NameN-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F
InChIInChI=1S/C18H22FN3O/c1-18(2,3)20-17(23)22-12-11-21-10-6-9-15(21)16(22)13-7-4-5-8-14(13)19/h4-10,16H,11-12H2,1-3H3,(H,20,23)
InChIKeyPBVULLRINDWBNR-UHFFFAOYSA-N
XLogP3.54
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 5064844) is N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F.
What is the InChIKey of N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is PBVULLRINDWBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-18(2,3)20-17(23)22-12-11-21-10-6-9-15(21)16(22)13-7-4-5-8-14(13)19/h4-10,16H,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 5064844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).