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

C26H25F3N8O3 — CID 89387538

IUPAC1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-methoxypiperidine-3-carboxamide
SMILESCONC(=O)C1CCCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H25F3N8O3/c1-40-35-24(39)17-3-2-11-36(14-17)25-34-20(21-22(30)32-10-12-37(21)25)15-4-6-16(7-5-15)23(38)33-19-13-18(8-9-31-19)26(27,28)29/h4-10,12-13,17H,2-3,11,14H2,1H3,(H2,30,32)(H,35,39)(H,31,33,38)
InChIKeyXGHKNNUVLWWTSO-UHFFFAOYSA-N
MW554.53 g/mol
LogP3.54
Rot. Bonds6

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

1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-methoxypiperidine-3-carboxamide (PubChem CID 89387538) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 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-methoxypiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-methoxypiperidine-3-carboxamide
PubChem CID89387538
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-methoxypiperidine-3-carboxamide
SMILESCONC(=O)C1CCCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H25F3N8O3/c1-40-35-24(39)17-3-2-11-36(14-17)25-34-20(21-22(30)32-10-12-37(21)25)15-4-6-16(7-5-15)23(38)33-19-13-18(8-9-31-19)26(27,28)29/h4-10,12-13,17H,2-3,11,14H2,1H3,(H2,30,32)(H,35,39)(H,31,33,38)
InChIKeyXGHKNNUVLWWTSO-UHFFFAOYSA-N
XLogP3.54
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxypiperidine-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-methoxypiperidine-3-carboxamide (CID 89387538) is 1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-methoxypiperidine-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-methoxypiperidine-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-methoxypiperidine-3-carboxamide is CONC(=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-methoxypiperidine-3-carboxamide?
The InChIKey is XGHKNNUVLWWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-40-35-24(39)17-3-2-11-36(14-17)25-34-20(21-22(30)32-10-12-37(21)25)15-4-6-16(7-5-15)23(38)33-19-13-18(8-9-31-19)26(27,28)29/h4-10,12-13,17H,2-3,11,14H2,1H3,(H2,30,32)(H,35,39)(H,31,33,38).
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-methoxypiperidine-3-carboxamide?
1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-methoxypiperidine-3-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 3.54, 6 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-methoxypiperidine-3-carboxamide is sourced from PubChem (CID 89387538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).