[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

C26H28F6N6O4 — CID 170338813

IUPAC[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
SMILESCN1CC2(CC(NC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@@H](Cc3cc(F)c(F)cc3F)NC(=O)O)CC4)C2)C1
InChIInChI=1S/C26H28F6N6O4/c1-36-11-25(12-36)8-15(9-25)33-22(40)21-19-10-37(2-3-38(19)23(35-21)26(30,31)32)20(39)6-14(34-24(41)42)4-13-5-17(28)18(29)7-16(13)27/h5,7,14-15,34H,2-4,6,8-12H2,1H3,(H,33,40)(H,41,42)/t14-/m1/s1
InChIKeyHZGPBRSCCAHANT-CQSZACIVSA-N
MW602.54 g/mol
LogP2.75
Rot. Bonds7

About [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (PubChem CID 170338813) has the molecular formula C26H28F6N6O4 and a molecular weight of 602.54 g/mol. Its IUPAC name is [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
PubChem CID170338813
Molecular FormulaC26H28F6N6O4
Molecular Weight602.54 g/mol
Exact Mass602.21
IUPAC Name[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
SMILESCN1CC2(CC(NC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@@H](Cc3cc(F)c(F)cc3F)NC(=O)O)CC4)C2)C1
InChIInChI=1S/C26H28F6N6O4/c1-36-11-25(12-36)8-15(9-25)33-22(40)21-19-10-37(2-3-38(19)23(35-21)26(30,31)32)20(39)6-14(34-24(41)42)4-13-5-17(28)18(29)7-16(13)27/h5,7,14-15,34H,2-4,6,8-12H2,1H3,(H,33,40)(H,41,42)/t14-/m1/s1
InChIKeyHZGPBRSCCAHANT-CQSZACIVSA-N
XLogP2.75
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (CID 170338813) is [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is CN1CC2(CC(NC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@@H](Cc3cc(F)c(F)cc3F)NC(=O)O)CC4)C2)C1.
What is the InChIKey of [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
The InChIKey is HZGPBRSCCAHANT-CQSZACIVSA-N. The full InChI is InChI=1S/C26H28F6N6O4/c1-36-11-25(12-36)8-15(9-25)33-22(40)21-19-10-37(2-3-38(19)23(35-21)26(30,31)32)20(39)6-14(34-24(41)42)4-13-5-17(28)18(29)7-16(13)27/h5,7,14-15,34H,2-4,6,8-12H2,1H3,(H,33,40)(H,41,42)/t14-/m1/s1.
What are the key properties of [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid has a molecular weight of 602.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 170338813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).