6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide

C25H34FN5O2 — CID 156875329

IUPAC6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide
SMILESCc1nc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)nc1C(=O)NC1CCOCC1
InChIInChI=1S/C25H34FN5O2/c1-17(19-5-7-20(26)8-6-19)22-24(27-11-14-31-12-3-4-13-31)28-18(2)23(30-22)25(32)29-21-9-15-33-16-10-21/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyMEDMYFNCSNGTSO-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.49
Rot. Bonds8

About 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide

6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide (PubChem CID 156875329) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide
PubChem CID156875329
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide
SMILESCc1nc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)nc1C(=O)NC1CCOCC1
InChIInChI=1S/C25H34FN5O2/c1-17(19-5-7-20(26)8-6-19)22-24(27-11-14-31-12-3-4-13-31)28-18(2)23(30-22)25(32)29-21-9-15-33-16-10-21/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyMEDMYFNCSNGTSO-UHFFFAOYSA-N
XLogP3.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide (CID 156875329) is 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide is Cc1nc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)nc1C(=O)NC1CCOCC1.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
The InChIKey is MEDMYFNCSNGTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-17(19-5-7-20(26)8-6-19)22-24(27-11-14-31-12-3-4-13-31)28-18(2)23(30-22)25(32)29-21-9-15-33-16-10-21/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide?
6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethyl]-3-methyl-N-(oxan-4-yl)-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 156875329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).