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

C26H27ClF4N4O — CID 24959912

IUPAC(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc1F
InChIInChI=1S/C26H27ClF4N4O/c1-3-21-33-24(27)23-20(12-10-16-9-11-18(15-19(16)28)26(29,30)31)34(13-14-35(21)23)22(25(36)32-2)17-7-5-4-6-8-17/h4-9,11,15,20,22H,3,10,12-14H2,1-2H3,(H,32,36)/t20-,22+/m0/s1
InChIKeyIDDWJIRKYUPPBJ-RBBKRZOGSA-N
MW522.97 g/mol
LogP5.73
Rot. Bonds7

About (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (PubChem CID 24959912) has the molecular formula C26H27ClF4N4O and a molecular weight of 522.97 g/mol. Its IUPAC name is (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
PubChem CID24959912
Molecular FormulaC26H27ClF4N4O
Molecular Weight522.97 g/mol
Exact Mass522.18
IUPAC Name(2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc1F
InChIInChI=1S/C26H27ClF4N4O/c1-3-21-33-24(27)23-20(12-10-16-9-11-18(15-19(16)28)26(29,30)31)34(13-14-35(21)23)22(25(36)32-2)17-7-5-4-6-8-17/h4-9,11,15,20,22H,3,10,12-14H2,1-2H3,(H,32,36)/t20-,22+/m0/s1
InChIKeyIDDWJIRKYUPPBJ-RBBKRZOGSA-N
XLogP5.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.97
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (CID 24959912) is (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc1F.
What is the InChIKey of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The InChIKey is IDDWJIRKYUPPBJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H27ClF4N4O/c1-3-21-33-24(27)23-20(12-10-16-9-11-18(15-19(16)28)26(29,30)31)34(13-14-35(21)23)22(25(36)32-2)17-7-5-4-6-8-17/h4-9,11,15,20,22H,3,10,12-14H2,1-2H3,(H,32,36)/t20-,22+/m0/s1.
What are the key properties of (2R)-2-[(8S)-1-chloro-3-ethyl-8-[2-[2-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide has a molecular weight of 522.97 g/mol, XLogP of 5.73, 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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 24959912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).