4-[8-amino-3-[(4S)-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

C27H23F3N8O2 — CID 146176989

IUPAC4-[8-amino-3-[(4S)-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)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N8O2/c1-2-20(39)38-17-12-18(34-13-17)22(38)25-36-21(23-24(31)33-9-10-37(23)25)14-3-5-15(6-4-14)26(40)35-19-11-16(7-8-32-19)27(28,29)30/h2-11,17-18,22,34H,1,12-13H2,(H2,31,33)(H,32,35,40)/t17?,18-,22?/m0/s1
InChIKeyVEWONDPDRGRCHC-DKTYTTGXSA-N
MW548.53 g/mol
LogP3.44
Rot. Bonds5

About 4-[8-amino-3-[(4S)-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)-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 146176989) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-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)-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 CID146176989
Molecular FormulaC27H23F3N8O2
Molecular Weight548.53 g/mol
Exact Mass548.19
IUPAC Name4-[8-amino-3-[(4S)-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)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N8O2/c1-2-20(39)38-17-12-18(34-13-17)22(38)25-36-21(23-24(31)33-9-10-37(23)25)14-3-5-15(6-4-14)26(40)35-19-11-16(7-8-32-19)27(28,29)30/h2-11,17-18,22,34H,1,12-13H2,(H2,31,33)(H,32,35,40)/t17?,18-,22?/m0/s1
InChIKeyVEWONDPDRGRCHC-DKTYTTGXSA-N
XLogP3.44
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4S)-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)-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 146176989) is 4-[8-amino-3-[(4S)-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)-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)-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)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(4S)-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 VEWONDPDRGRCHC-DKTYTTGXSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c1-2-20(39)38-17-12-18(34-13-17)22(38)25-36-21(23-24(31)33-9-10-37(23)25)14-3-5-15(6-4-14)26(40)35-19-11-16(7-8-32-19)27(28,29)30/h2-11,17-18,22,34H,1,12-13H2,(H2,31,33)(H,32,35,40)/t17?,18-,22?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-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)-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 548.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-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 146176989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).