4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H25F4N7O2 — CID 156758724

IUPAC4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C30H25F4N7O2/c1-2-3-22(42)40-29-9-7-28(16-29,8-10-29)27-39-23(24-25(35)37-12-13-41(24)27)19-5-4-17(14-20(19)31)26(43)38-21-15-18(6-11-36-21)30(32,33)34/h4-6,11-15H,7-10,16H2,1H3,(H2,35,37)(H,40,42)(H,36,38,43)
InChIKeyKWYLICBMAMBAAD-UHFFFAOYSA-N
MW591.57 g/mol
LogP4.88
Rot. Bonds5

About 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 156758724) has the molecular formula C30H25F4N7O2 and a molecular weight of 591.57 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID156758724
Molecular FormulaC30H25F4N7O2
Molecular Weight591.57 g/mol
Exact Mass591.20
IUPAC Name4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C30H25F4N7O2/c1-2-3-22(42)40-29-9-7-28(16-29,8-10-29)27-39-23(24-25(35)37-12-13-41(24)27)19-5-4-17(14-20(19)31)26(43)38-21-15-18(6-11-36-21)30(32,33)34/h4-6,11-15H,7-10,16H2,1H3,(H2,35,37)(H,40,42)(H,36,38,43)
InChIKeyKWYLICBMAMBAAD-UHFFFAOYSA-N
XLogP4.88
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 156758724) is 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)(CC1)C2.
What is the InChIKey of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KWYLICBMAMBAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N7O2/c1-2-3-22(42)40-29-9-7-28(16-29,8-10-29)27-39-23(24-25(35)37-12-13-41(24)27)19-5-4-17(14-20(19)31)26(43)38-21-15-18(6-11-36-21)30(32,33)34/h4-6,11-15H,7-10,16H2,1H3,(H2,35,37)(H,40,42)(H,36,38,43).
What are the key properties of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 591.57 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 156758724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).