4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide

C33H27FN8O2 — CID 155776457

IUPAC4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4cccnc4)ccn3)cc2F)c2c(N)nccn12
InChIInChI=1S/C33H27FN8O2/c1-2-4-27(43)42-19-33(9-10-33)17-25(42)31-40-28(29-30(35)38-13-14-41(29)31)23-7-6-21(15-24(23)34)32(44)39-26-16-20(8-12-37-26)22-5-3-11-36-18-22/h3,5-8,11-16,18,25H,9-10,17,19H2,1H3,(H2,35,38)(H,37,39,44)/t25-/m0/s1
InChIKeyMFCHTCVDXOQDCQ-VWLOTQADSA-N
MW586.63 g/mol
LogP4.90
Rot. Bonds5

About 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide

4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide (PubChem CID 155776457) has the molecular formula C33H27FN8O2 and a molecular weight of 586.63 g/mol. Its IUPAC name is 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide
PubChem CID155776457
Molecular FormulaC33H27FN8O2
Molecular Weight586.63 g/mol
Exact Mass586.22
IUPAC Name4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4cccnc4)ccn3)cc2F)c2c(N)nccn12
InChIInChI=1S/C33H27FN8O2/c1-2-4-27(43)42-19-33(9-10-33)17-25(42)31-40-28(29-30(35)38-13-14-41(29)31)23-7-6-21(15-24(23)34)32(44)39-26-16-20(8-12-37-26)22-5-3-11-36-18-22/h3,5-8,11-16,18,25H,9-10,17,19H2,1H3,(H2,35,38)(H,37,39,44)/t25-/m0/s1
InChIKeyMFCHTCVDXOQDCQ-VWLOTQADSA-N
XLogP4.90
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 54.90
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-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide (CID 155776457) is 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide is CC#CC(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4cccnc4)ccn3)cc2F)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide?
The InChIKey is MFCHTCVDXOQDCQ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H27FN8O2/c1-2-4-27(43)42-19-33(9-10-33)17-25(42)31-40-28(29-30(35)38-13-14-41(29)31)23-7-6-21(15-24(23)34)32(44)39-26-16-20(8-12-37-26)22-5-3-11-36-18-22/h3,5-8,11-16,18,25H,9-10,17,19H2,1H3,(H2,35,38)(H,37,39,44)/t25-/m0/s1.
What are the key properties of 4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide?
4-[8-amino-3-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide has a molecular weight of 586.63 g/mol, XLogP of 4.90, 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-[(6S)-5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyridin-3-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 155776457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).