1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide

C25H30F6N6O3 — CID 143807469

IUPAC1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2nc(C(F)(F)F)n3c2CN(C(=O)CC(N)CC2C=C(F)C(F)=CC2F)CC3)CC1
InChIInChI=1S/C25H30F6N6O3/c1-13(38)35-4-2-14(3-5-35)23(40)33-22-20-12-36(6-7-37(20)24(34-22)25(29,30)31)21(39)10-16(32)8-15-9-18(27)19(28)11-17(15)26/h9,11,14-17H,2-8,10,12,32H2,1H3,(H,33,40)
InChIKeySTEDVESMYRCWKS-UHFFFAOYSA-N
MW576.54 g/mol
LogP3.22
Rot. Bonds6

About 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide

1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide (PubChem CID 143807469) has the molecular formula C25H30F6N6O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide
PubChem CID143807469
Molecular FormulaC25H30F6N6O3
Molecular Weight576.54 g/mol
Exact Mass576.23
IUPAC Name1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2nc(C(F)(F)F)n3c2CN(C(=O)CC(N)CC2C=C(F)C(F)=CC2F)CC3)CC1
InChIInChI=1S/C25H30F6N6O3/c1-13(38)35-4-2-14(3-5-35)23(40)33-22-20-12-36(6-7-37(20)24(34-22)25(29,30)31)21(39)10-16(32)8-15-9-18(27)19(28)11-17(15)26/h9,11,14-17H,2-8,10,12,32H2,1H3,(H,33,40)
InChIKeySTEDVESMYRCWKS-UHFFFAOYSA-N
XLogP3.22
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide (CID 143807469) is 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2nc(C(F)(F)F)n3c2CN(C(=O)CC(N)CC2C=C(F)C(F)=CC2F)CC3)CC1.
What is the InChIKey of 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide?
The InChIKey is STEDVESMYRCWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N6O3/c1-13(38)35-4-2-14(3-5-35)23(40)33-22-20-12-36(6-7-37(20)24(34-22)25(29,30)31)21(39)10-16(32)8-15-9-18(27)19(28)11-17(15)26/h9,11,14-17H,2-8,10,12,32H2,1H3,(H,33,40).
What are the key properties of 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide?
1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide has a molecular weight of 576.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[7-[3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143807469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).