4-[8-amino-3-[(4S)-5-propan-2-yl-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

C30H29F3N8O2 — CID 146176991

IUPAC4-[8-amino-3-[(4S)-5-propan-2-yl-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(C)C)C2
InChIInChI=1S/C30H29F3N8O2/c1-4-23(42)41-20-14-21(40(15-20)16(2)3)25(41)28-38-24(26-27(34)36-11-12-39(26)28)17-5-7-18(8-6-17)29(43)37-22-13-19(9-10-35-22)30(31,32)33/h4-13,16,20-21,25H,1,14-15H2,2-3H3,(H2,34,36)(H,35,37,43)/t20?,21-,25?/m0/s1
InChIKeyDKHBEIFYKMCVEX-JQJXBVGUSA-N
MW590.61 g/mol
LogP4.57
Rot. Bonds6

About 4-[8-amino-3-[(4S)-5-propan-2-yl-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-propan-2-yl-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 146176991) has the molecular formula C30H29F3N8O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-5-propan-2-yl-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-propan-2-yl-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 CID146176991
Molecular FormulaC30H29F3N8O2
Molecular Weight590.61 g/mol
Exact Mass590.24
IUPAC Name4-[8-amino-3-[(4S)-5-propan-2-yl-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(C)C)C2
InChIInChI=1S/C30H29F3N8O2/c1-4-23(42)41-20-14-21(40(15-20)16(2)3)25(41)28-38-24(26-27(34)36-11-12-39(26)28)17-5-7-18(8-6-17)29(43)37-22-13-19(9-10-35-22)30(31,32)33/h4-13,16,20-21,25H,1,14-15H2,2-3H3,(H2,34,36)(H,35,37,43)/t20?,21-,25?/m0/s1
InChIKeyDKHBEIFYKMCVEX-JQJXBVGUSA-N
XLogP4.57
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 54.57
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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 146176991) is 4-[8-amino-3-[(4S)-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)C2.
What is the InChIKey of 4-[8-amino-3-[(4S)-5-propan-2-yl-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 DKHBEIFYKMCVEX-JQJXBVGUSA-N. The full InChI is InChI=1S/C30H29F3N8O2/c1-4-23(42)41-20-14-21(40(15-20)16(2)3)25(41)28-38-24(26-27(34)36-11-12-39(26)28)17-5-7-18(8-6-17)29(43)37-22-13-19(9-10-35-22)30(31,32)33/h4-13,16,20-21,25H,1,14-15H2,2-3H3,(H2,34,36)(H,35,37,43)/t20?,21-,25?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-5-propan-2-yl-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-propan-2-yl-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 590.61 g/mol, XLogP of 4.57, 6 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-propan-2-yl-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 146176991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).