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

C29H26F3N7O2 — CID 146530167

IUPAC4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C29H26F3N7O2/c1-2-21(40)38-28-10-8-27(16-28,9-11-28)26-37-22(23-24(33)35-13-14-39(23)26)17-3-5-18(6-4-17)25(41)36-20-15-19(7-12-34-20)29(30,31)32/h2-7,12-15H,1,8-11,16H2,(H2,33,35)(H,38,40)(H,34,36,41)
InChIKeyYJMALCLMFJGEMO-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.90
Rot. Bonds6

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

4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530167) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146530167
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Name4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C29H26F3N7O2/c1-2-21(40)38-28-10-8-27(16-28,9-11-28)26-37-22(23-24(33)35-13-14-39(23)26)17-3-5-18(6-4-17)25(41)36-20-15-19(7-12-34-20)29(30,31)32/h2-7,12-15H,1,8-11,16H2,(H2,33,35)(H,38,40)(H,34,36,41)
InChIKeyYJMALCLMFJGEMO-UHFFFAOYSA-N
XLogP4.90
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530167) is 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2.
What is the InChIKey of 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YJMALCLMFJGEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-2-21(40)38-28-10-8-27(16-28,9-11-28)26-37-22(23-24(33)35-13-14-39(23)26)17-3-5-18(6-4-17)25(41)36-20-15-19(7-12-34-20)29(30,31)32/h2-7,12-15H,1,8-11,16H2,(H2,33,35)(H,38,40)(H,34,36,41).
What are the key properties of 4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 561.57 g/mol, XLogP of 4.90, 6 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-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).