4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C30H34ClF3N8O4 — CID 121455180

IUPAC4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@H]2CN(C3CCOCC3)[C@@H](C)CO2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H34ClF3N8O4/c1-4-45-20-11-17(29(43)37-24-12-22(30(32,33)34)40(3)39-24)5-6-19(20)25-26-27(35)36-13-23(31)42(26)28(38-25)21-14-41(16(2)15-46-21)18-7-9-44-10-8-18/h5-6,11-13,16,18,21H,4,7-10,14-15H2,1-3H3,(H2,35,36)(H,37,39,43)/t16-,21+/m0/s1
InChIKeyXPCGJNJSVYMUQI-HRAATJIYSA-N
MW663.10 g/mol
LogP4.98
Rot. Bonds7

About 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 121455180) has the molecular formula C30H34ClF3N8O4 and a molecular weight of 663.10 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID121455180
Molecular FormulaC30H34ClF3N8O4
Molecular Weight663.10 g/mol
Exact Mass662.23
IUPAC Name4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@H]2CN(C3CCOCC3)[C@@H](C)CO2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H34ClF3N8O4/c1-4-45-20-11-17(29(43)37-24-12-22(30(32,33)34)40(3)39-24)5-6-19(20)25-26-27(35)36-13-23(31)42(26)28(38-25)21-14-41(16(2)15-46-21)18-7-9-44-10-8-18/h5-6,11-13,16,18,21H,4,7-10,14-15H2,1-3H3,(H2,35,36)(H,37,39,43)/t16-,21+/m0/s1
InChIKeyXPCGJNJSVYMUQI-HRAATJIYSA-N
XLogP4.98
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 121455180) is 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@H]2CN(C3CCOCC3)[C@@H](C)CO2)n2c(Cl)cnc(N)c12.
What is the InChIKey of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is XPCGJNJSVYMUQI-HRAATJIYSA-N. The full InChI is InChI=1S/C30H34ClF3N8O4/c1-4-45-20-11-17(29(43)37-24-12-22(30(32,33)34)40(3)39-24)5-6-19(20)25-26-27(35)36-13-23(31)42(26)28(38-25)21-14-41(16(2)15-46-21)18-7-9-44-10-8-18/h5-6,11-13,16,18,21H,4,7-10,14-15H2,1-3H3,(H2,35,36)(H,37,39,43)/t16-,21+/m0/s1.
What are the key properties of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 663.10 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 121455180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).