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

C26H26ClF5N4O — CID 24959178

IUPAC(2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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]2CCc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C26H26ClF5N4O/c1-3-20-34-24(27)23-19(10-9-15-13-17(28)21(18(29)14-15)26(30,31)32)35(11-12-36(20)23)22(25(37)33-2)16-7-5-4-6-8-16/h4-8,13-14,19,22H,3,9-12H2,1-2H3,(H,33,37)/t19-,22+/m0/s1
InChIKeyZLSMEEAKWIEMPS-SIKLNZKXSA-N
MW540.96 g/mol
LogP5.87
Rot. Bonds7

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

(2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (PubChem CID 24959178) has the molecular formula C26H26ClF5N4O and a molecular weight of 540.96 g/mol. Its IUPAC name is (2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
PubChem CID24959178
Molecular FormulaC26H26ClF5N4O
Molecular Weight540.96 g/mol
Exact Mass540.17
IUPAC Name(2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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]2CCc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C26H26ClF5N4O/c1-3-20-34-24(27)23-19(10-9-15-13-17(28)21(18(29)14-15)26(30,31)32)35(11-12-36(20)23)22(25(37)33-2)16-7-5-4-6-8-16/h4-8,13-14,19,22H,3,9-12H2,1-2H3,(H,33,37)/t19-,22+/m0/s1
InChIKeyZLSMEEAKWIEMPS-SIKLNZKXSA-N
XLogP5.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (CID 24959178) is (2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-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]2CCc1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of (2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The InChIKey is ZLSMEEAKWIEMPS-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H26ClF5N4O/c1-3-20-34-24(27)23-19(10-9-15-13-17(28)21(18(29)14-15)26(30,31)32)35(11-12-36(20)23)22(25(37)33-2)16-7-5-4-6-8-16/h4-8,13-14,19,22H,3,9-12H2,1-2H3,(H,33,37)/t19-,22+/m0/s1.
What are the key properties of (2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[(8S)-1-chloro-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide has a molecular weight of 540.96 g/mol, XLogP of 5.87, 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-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 24959178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).