(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C19H21F3N4O — CID 10156496

IUPAC(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1cnc(N2CCN3C[C@@H](COc4cc(F)cc(F)c4)CC[C@H]3C2)nc1
InChIInChI=1S/C19H21F3N4O/c20-14-5-15(21)7-18(6-14)27-12-13-1-2-17-11-26(4-3-25(17)10-13)19-23-8-16(22)9-24-19/h5-9,13,17H,1-4,10-12H2/t13-,17-/m0/s1
InChIKeyGHRUEOCLUSVOAL-GUYCJALGSA-N
MW378.40 g/mol
LogP2.87
Rot. Bonds4

About (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 10156496) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID10156496
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1cnc(N2CCN3C[C@@H](COc4cc(F)cc(F)c4)CC[C@H]3C2)nc1
InChIInChI=1S/C19H21F3N4O/c20-14-5-15(21)7-18(6-14)27-12-13-1-2-17-11-26(4-3-25(17)10-13)19-23-8-16(22)9-24-19/h5-9,13,17H,1-4,10-12H2/t13-,17-/m0/s1
InChIKeyGHRUEOCLUSVOAL-GUYCJALGSA-N
XLogP2.87
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 10156496) is (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Fc1cnc(N2CCN3C[C@@H](COc4cc(F)cc(F)c4)CC[C@H]3C2)nc1.
What is the InChIKey of (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is GHRUEOCLUSVOAL-GUYCJALGSA-N. The full InChI is InChI=1S/C19H21F3N4O/c20-14-5-15(21)7-18(6-14)27-12-13-1-2-17-11-26(4-3-25(17)10-13)19-23-8-16(22)9-24-19/h5-9,13,17H,1-4,10-12H2/t13-,17-/m0/s1.
What are the key properties of (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 378.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 10156496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).