6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide

C22H30FN5O2 — CID 156875180

IUPAC6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide
SMILESCC(O)CNC(=O)c1cnc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN5O2/c1-15(29)13-26-22(30)19-14-25-21(24-9-12-28-10-3-4-11-28)20(27-19)16(2)17-5-7-18(23)8-6-17/h5-8,14-16,29H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,30)
InChIKeyLCOKWQAYUNZCTM-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.39
Rot. Bonds9

About 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide

6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide (PubChem CID 156875180) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide
PubChem CID156875180
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide
SMILESCC(O)CNC(=O)c1cnc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN5O2/c1-15(29)13-26-22(30)19-14-25-21(24-9-12-28-10-3-4-11-28)20(27-19)16(2)17-5-7-18(23)8-6-17/h5-8,14-16,29H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,30)
InChIKeyLCOKWQAYUNZCTM-UHFFFAOYSA-N
XLogP2.39
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide (CID 156875180) is 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide is CC(O)CNC(=O)c1cnc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)n1.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
The InChIKey is LCOKWQAYUNZCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-15(29)13-26-22(30)19-14-25-21(24-9-12-28-10-3-4-11-28)20(27-19)16(2)17-5-7-18(23)8-6-17/h5-8,14-16,29H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,30).
What are the key properties of 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethyl]-N-(2-hydroxypropyl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 156875180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).