4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H25F3N8O3 — CID 146177042

IUPAC4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2
InChIInChI=1S/C29H25F3N8O3/c1-3-22(42)40-19-13-20(39(14-19)15(2)41)24(40)27-37-23(25-26(33)35-10-11-38(25)27)16-4-6-17(7-5-16)28(43)36-21-12-18(8-9-34-21)29(30,31)32/h3-12,19-20,24H,1,13-14H2,2H3,(H2,33,35)(H,34,36,43)/t19?,20-,24?/m0/s1
InChIKeySVHSZPIZKPAJTO-VIHQBZHPSA-N
MW590.57 g/mol
LogP3.70
Rot. Bonds5

About 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146177042) has the molecular formula C29H25F3N8O3 and a molecular weight of 590.57 g/mol. Its IUPAC name is 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146177042
Molecular FormulaC29H25F3N8O3
Molecular Weight590.57 g/mol
Exact Mass590.20
IUPAC Name4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2
InChIInChI=1S/C29H25F3N8O3/c1-3-22(42)40-19-13-20(39(14-19)15(2)41)24(40)27-37-23(25-26(33)35-10-11-38(25)27)16-4-6-17(7-5-16)28(43)36-21-12-18(8-9-34-21)29(30,31)32/h3-12,19-20,24H,1,13-14H2,2H3,(H2,33,35)(H,34,36,43)/t19?,20-,24?/m0/s1
InChIKeySVHSZPIZKPAJTO-VIHQBZHPSA-N
XLogP3.70
TPSA138.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146177042) is 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2.
What is the InChIKey of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SVHSZPIZKPAJTO-VIHQBZHPSA-N. The full InChI is InChI=1S/C29H25F3N8O3/c1-3-22(42)40-19-13-20(39(14-19)15(2)41)24(40)27-37-23(25-26(33)35-10-11-38(25)27)16-4-6-17(7-5-16)28(43)36-21-12-18(8-9-34-21)29(30,31)32/h3-12,19-20,24H,1,13-14H2,2H3,(H2,33,35)(H,34,36,43)/t19?,20-,24?/m0/s1.
What are the key properties of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 590.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146177042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).