4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H33F3N8O3 — CID 121463394

IUPAC4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN4CCC[C@@H]4C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H33F3N8O3/c1-2-46-24-14-18(30(44)39-25-15-20(9-10-37-25)32(33,34)35)6-8-22(24)26-27-28(36)38-11-13-42(27)29(40-26)19-5-7-21-17-41-12-3-4-23(41)31(45)43(21)16-19/h6,8-11,13-15,19,21,23H,2-5,7,12,16-17H2,1H3,(H2,36,38)(H,37,39,44)/t19-,21+,23-/m1/s1
InChIKeyAHFHETKNKORDKJ-UNWVZKJWSA-N
MW634.66 g/mol
LogP4.60
Rot. Bonds6

About 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121463394) has the molecular formula C32H33F3N8O3 and a molecular weight of 634.66 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121463394
Molecular FormulaC32H33F3N8O3
Molecular Weight634.66 g/mol
Exact Mass634.26
IUPAC Name4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN4CCC[C@@H]4C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H33F3N8O3/c1-2-46-24-14-18(30(44)39-25-15-20(9-10-37-25)32(33,34)35)6-8-22(24)26-27-28(36)38-11-13-42(27)29(40-26)19-5-7-21-17-41-12-3-4-23(41)31(45)43(21)16-19/h6,8-11,13-15,19,21,23H,2-5,7,12,16-17H2,1H3,(H2,36,38)(H,37,39,44)/t19-,21+,23-/m1/s1
InChIKeyAHFHETKNKORDKJ-UNWVZKJWSA-N
XLogP4.60
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121463394) is 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN4CCC[C@@H]4C(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is AHFHETKNKORDKJ-UNWVZKJWSA-N. The full InChI is InChI=1S/C32H33F3N8O3/c1-2-46-24-14-18(30(44)39-25-15-20(9-10-37-25)32(33,34)35)6-8-22(24)26-27-28(36)38-11-13-42(27)29(40-26)19-5-7-21-17-41-12-3-4-23(41)31(45)43(21)16-19/h6,8-11,13-15,19,21,23H,2-5,7,12,16-17H2,1H3,(H2,36,38)(H,37,39,44)/t19-,21+,23-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 634.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121463394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).