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

C31H29F3N8O2 — CID 146176993

IUPAC4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#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/C31H29F3N8O2/c1-4-5-24(43)42-21-15-22(41(16-21)17(2)3)26(42)29-39-25(27-28(35)37-12-13-40(27)29)18-6-8-19(9-7-18)30(44)38-23-14-20(10-11-36-23)31(32,33)34/h6-14,17,21-22,26H,15-16H2,1-3H3,(H2,35,37)(H,36,38,44)/t21?,22-,26?/m0/s1
InChIKeyAPESVOGNMFQKKJ-HCYSDIRSSA-N
MW602.62 g/mol
LogP4.40
Rot. Bonds5

About 4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146176993) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146176993
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#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/C31H29F3N8O2/c1-4-5-24(43)42-21-15-22(41(16-21)17(2)3)26(42)29-39-25(27-28(35)37-12-13-40(27)29)18-6-8-19(9-7-18)30(44)38-23-14-20(10-11-36-23)31(32,33)34/h6-14,17,21-22,26H,15-16H2,1-3H3,(H2,35,37)(H,36,38,44)/t21?,22-,26?/m0/s1
InChIKeyAPESVOGNMFQKKJ-HCYSDIRSSA-N
XLogP4.40
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146176993) is 4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#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)-2-but-2-ynoyl-5-propan-2-yl-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 APESVOGNMFQKKJ-HCYSDIRSSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-4-5-24(43)42-21-15-22(41(16-21)17(2)3)26(42)29-39-25(27-28(35)37-12-13-40(27)29)18-6-8-19(9-7-18)30(44)38-23-14-20(10-11-36-23)31(32,33)34/h6-14,17,21-22,26H,15-16H2,1-3H3,(H2,35,37)(H,36,38,44)/t21?,22-,26?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-2-but-2-ynoyl-5-propan-2-yl-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)-2-but-2-ynoyl-5-propan-2-yl-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 602.62 g/mol, XLogP of 4.40, 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)-2-but-2-ynoyl-5-propan-2-yl-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 146176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).