4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C36H33F5N8O4 — CID 121455089

IUPAC4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C3CN(Cc4c(F)cccc4F)C3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C36H33F5N8O4/c1-19-18-53-28(17-49(19)35(51)21-14-47(15-21)16-24-25(37)4-3-5-26(24)38)33-46-30(31-32(42)44-10-11-48(31)33)23-7-6-20(12-27(23)52-2)34(50)45-29-13-22(8-9-43-29)36(39,40)41/h3-13,19,21,28H,14-18H2,1-2H3,(H2,42,44)(H,43,45,50)/t19-,28+/m0/s1
InChIKeyZRSYSRROOWACGI-HMILPKGGSA-N
MW736.70 g/mol
LogP5.35
Rot. Bonds8

About 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455089) has the molecular formula C36H33F5N8O4 and a molecular weight of 736.70 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455089
Molecular FormulaC36H33F5N8O4
Molecular Weight736.70 g/mol
Exact Mass736.25
IUPAC Name4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C3CN(Cc4c(F)cccc4F)C3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C36H33F5N8O4/c1-19-18-53-28(17-49(19)35(51)21-14-47(15-21)16-24-25(37)4-3-5-26(24)38)33-46-30(31-32(42)44-10-11-48(31)33)23-7-6-20(12-27(23)52-2)34(50)45-29-13-22(8-9-43-29)36(39,40)41/h3-13,19,21,28H,14-18H2,1-2H3,(H2,42,44)(H,43,45,50)/t19-,28+/m0/s1
InChIKeyZRSYSRROOWACGI-HMILPKGGSA-N
XLogP5.35
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-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-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455089) is 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C3CN(Cc4c(F)cccc4F)C3)[C@@H](C)CO2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZRSYSRROOWACGI-HMILPKGGSA-N. The full InChI is InChI=1S/C36H33F5N8O4/c1-19-18-53-28(17-49(19)35(51)21-14-47(15-21)16-24-25(37)4-3-5-26(24)38)33-46-30(31-32(42)44-10-11-48(31)33)23-7-6-20(12-27(23)52-2)34(50)45-29-13-22(8-9-43-29)36(39,40)41/h3-13,19,21,28H,14-18H2,1-2H3,(H2,42,44)(H,43,45,50)/t19-,28+/m0/s1.
What are the key properties of 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 736.70 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2R,5S)-4-[1-[(2,6-difluorophenyl)methyl]azetidine-3-carbonyl]-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).