N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C28H31F5N6O5 — CID 22957141

IUPACN-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@@]2(Cc2ccccn2)C1
InChIInChI=1S/C28H31F5N6O5/c1-26(2,34)23(41)36-21(14-44-13-17-6-7-18(29)11-20(17)30)22(40)37-9-10-39-25(43)38(16-28(31,32)33)24(42)27(39,15-37)12-19-5-3-4-8-35-19/h3-8,11,21H,9-10,12-16,34H2,1-2H3,(H,36,41)/t21-,27-/m1/s1
InChIKeyDRQMGZMXCVSQMU-JIPXPUAJSA-N
MW626.58 g/mol
LogP1.75
Rot. Bonds10

About N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 22957141) has the molecular formula C28H31F5N6O5 and a molecular weight of 626.58 g/mol. Its IUPAC name is N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID22957141
Molecular FormulaC28H31F5N6O5
Molecular Weight626.58 g/mol
Exact Mass626.23
IUPAC NameN-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@@]2(Cc2ccccn2)C1
InChIInChI=1S/C28H31F5N6O5/c1-26(2,34)23(41)36-21(14-44-13-17-6-7-18(29)11-20(17)30)22(40)37-9-10-39-25(43)38(16-28(31,32)33)24(42)27(39,15-37)12-19-5-3-4-8-35-19/h3-8,11,21H,9-10,12-16,34H2,1-2H3,(H,36,41)/t21-,27-/m1/s1
InChIKeyDRQMGZMXCVSQMU-JIPXPUAJSA-N
XLogP1.75
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.58
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 22957141) is N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@@]2(Cc2ccccn2)C1.
What is the InChIKey of N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is DRQMGZMXCVSQMU-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H31F5N6O5/c1-26(2,34)23(41)36-21(14-44-13-17-6-7-18(29)11-20(17)30)22(40)37-9-10-39-25(43)38(16-28(31,32)33)24(42)27(39,15-37)12-19-5-3-4-8-35-19/h3-8,11,21H,9-10,12-16,34H2,1-2H3,(H,36,41)/t21-,27-/m1/s1.
What are the key properties of N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 626.58 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(8aR)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 22957141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).