(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide

C25H26ClF3N4O — CID 73353523

IUPAC(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
SMILESCCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(F)c1F
InChIInChI=1S/C25H26ClF3N4O/c1-3-19-31-24(26)23-18(12-10-15-9-11-17(27)21(29)20(15)28)32(13-14-33(19)23)22(25(34)30-2)16-7-5-4-6-8-16/h4-9,11,18,22H,3,10,12-14H2,1-2H3,(H,30,34)/t18-,22+/m0/s1
InChIKeyXHQMKEBDSFVCRN-PGRDOPGGSA-N
MW490.96 g/mol
LogP4.99
Rot. Bonds7

About (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide

(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (PubChem CID 73353523) has the molecular formula C25H26ClF3N4O and a molecular weight of 490.96 g/mol. Its IUPAC name is (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
PubChem CID73353523
Molecular FormulaC25H26ClF3N4O
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Name(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
SMILESCCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(F)c1F
InChIInChI=1S/C25H26ClF3N4O/c1-3-19-31-24(26)23-18(12-10-15-9-11-17(27)21(29)20(15)28)32(13-14-33(19)23)22(25(34)30-2)16-7-5-4-6-8-16/h4-9,11,18,22H,3,10,12-14H2,1-2H3,(H,30,34)/t18-,22+/m0/s1
InChIKeyXHQMKEBDSFVCRN-PGRDOPGGSA-N
XLogP4.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (CID 73353523) is (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide is CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(F)c1F.
What is the InChIKey of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The InChIKey is XHQMKEBDSFVCRN-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H26ClF3N4O/c1-3-19-31-24(26)23-18(12-10-15-9-11-17(27)21(29)20(15)28)32(13-14-33(19)23)22(25(34)30-2)16-7-5-4-6-8-16/h4-9,11,18,22H,3,10,12-14H2,1-2H3,(H,30,34)/t18-,22+/m0/s1.
What are the key properties of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide has a molecular weight of 490.96 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-(2,3,4-trifluorophenyl)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 73353523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).