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

C31H27F3N8O2 — CID 146530189

IUPAC4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CC1(C(=O)NC23CCC(c4nc(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c5c(N)nccn45)(CC2)C3)CC1
InChIInChI=1S/C31H27F3N8O2/c32-31(33,34)20-5-12-37-21(15-20)39-25(43)19-3-1-18(2-4-19)22-23-24(36)38-13-14-42(23)26(40-22)28-8-10-30(16-28,11-9-28)41-27(44)29(17-35)6-7-29/h1-5,12-15H,6-11,16H2,(H2,36,38)(H,41,44)(H,37,39,43)
InChIKeyXVHSVVGAMXHAOL-UHFFFAOYSA-N
MW600.61 g/mol
LogP5.02
Rot. Bonds6

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

4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530189) has the molecular formula C31H27F3N8O2 and a molecular weight of 600.61 g/mol. Its IUPAC name is 4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-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-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146530189
Molecular FormulaC31H27F3N8O2
Molecular Weight600.61 g/mol
Exact Mass600.22
IUPAC Name4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CC1(C(=O)NC23CCC(c4nc(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c5c(N)nccn45)(CC2)C3)CC1
InChIInChI=1S/C31H27F3N8O2/c32-31(33,34)20-5-12-37-21(15-20)39-25(43)19-3-1-18(2-4-19)22-23-24(36)38-13-14-42(23)26(40-22)28-8-10-30(16-28,11-9-28)41-27(44)29(17-35)6-7-29/h1-5,12-15H,6-11,16H2,(H2,36,38)(H,41,44)(H,37,39,43)
InChIKeyXVHSVVGAMXHAOL-UHFFFAOYSA-N
XLogP5.02
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-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-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530189) is 4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-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-[(1-cyanocyclopropanecarbonyl)amino]-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-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N#CC1(C(=O)NC23CCC(c4nc(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c5c(N)nccn45)(CC2)C3)CC1.
What is the InChIKey of 4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XVHSVVGAMXHAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O2/c32-31(33,34)20-5-12-37-21(15-20)39-25(43)19-3-1-18(2-4-19)22-23-24(36)38-13-14-42(23)26(40-22)28-8-10-30(16-28,11-9-28)41-27(44)29(17-35)6-7-29/h1-5,12-15H,6-11,16H2,(H2,36,38)(H,41,44)(H,37,39,43).
What are the key properties of 4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 600.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-[(1-cyanocyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).