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

C28H25F3N8O2 — CID 146176990

IUPAC4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[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)C2
InChIInChI=1S/C28H25F3N8O2/c1-3-21(40)39-18-13-19(37(2)14-18)23(39)26-36-22(24-25(32)34-10-11-38(24)26)15-4-6-16(7-5-15)27(41)35-20-12-17(8-9-33-20)28(29,30)31/h3-12,18-19,23H,1,13-14H2,2H3,(H2,32,34)(H,33,35,41)/t18?,19-,23?/m0/s1
InChIKeyRCYWOJHDHLREKW-KPRXVCGWSA-N
MW562.56 g/mol
LogP3.79
Rot. Bonds5

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

4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146176990) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146176990
Molecular FormulaC28H25F3N8O2
Molecular Weight562.56 g/mol
Exact Mass562.21
IUPAC Name4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[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)C2
InChIInChI=1S/C28H25F3N8O2/c1-3-21(40)39-18-13-19(37(2)14-18)23(39)26-36-22(24-25(32)34-10-11-38(24)26)15-4-6-16(7-5-15)27(41)35-20-12-17(8-9-33-20)28(29,30)31/h3-12,18-19,23H,1,13-14H2,2H3,(H2,32,34)(H,33,35,41)/t18?,19-,23?/m0/s1
InChIKeyRCYWOJHDHLREKW-KPRXVCGWSA-N
XLogP3.79
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[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-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146176990) is 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[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)C2.
What is the InChIKey of 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RCYWOJHDHLREKW-KPRXVCGWSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-3-21(40)39-18-13-19(37(2)14-18)23(39)26-36-22(24-25(32)34-10-11-38(24)26)15-4-6-16(7-5-15)27(41)35-20-12-17(8-9-33-20)28(29,30)31/h3-12,18-19,23H,1,13-14H2,2H3,(H2,32,34)(H,33,35,41)/t18?,19-,23?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 562.56 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-5-methyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146176990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).