1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide

C28H29F3N8O2S — CID 71223116

IUPAC1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
SMILESCSCCNC(=O)C1CCCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C28H29F3N8O2S/c1-42-14-11-35-25(40)19-3-2-12-38(16-19)27-37-22(23-24(32)34-10-13-39(23)27)17-4-6-18(7-5-17)26(41)36-21-15-20(8-9-33-21)28(29,30)31/h4-10,13,15,19H,2-3,11-12,14,16H2,1H3,(H2,32,34)(H,35,40)(H,33,36,41)
InChIKeySEFUJPSMWCFTEJ-UHFFFAOYSA-N
MW598.66 g/mol
LogP4.34
Rot. Bonds8

About 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide

1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide (PubChem CID 71223116) has the molecular formula C28H29F3N8O2S and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
PubChem CID71223116
Molecular FormulaC28H29F3N8O2S
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Name1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
SMILESCSCCNC(=O)C1CCCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C28H29F3N8O2S/c1-42-14-11-35-25(40)19-3-2-12-38(16-19)27-37-22(23-24(32)34-10-13-39(23)27)17-4-6-18(7-5-17)26(41)36-21-15-20(8-9-33-21)28(29,30)31/h4-10,13,15,19H,2-3,11-12,14,16H2,1H3,(H2,32,34)(H,35,40)(H,33,36,41)
InChIKeySEFUJPSMWCFTEJ-UHFFFAOYSA-N
XLogP4.34
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide (CID 71223116) is 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide is CSCCNC(=O)C1CCCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
The InChIKey is SEFUJPSMWCFTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2S/c1-42-14-11-35-25(40)19-3-2-12-38(16-19)27-37-22(23-24(32)34-10-13-39(23)27)17-4-6-18(7-5-17)26(41)36-21-15-20(8-9-33-21)28(29,30)31/h4-10,13,15,19H,2-3,11-12,14,16H2,1H3,(H2,32,34)(H,35,40)(H,33,36,41).
What are the key properties of 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide has a molecular weight of 598.66 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 71223116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).