4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H31ClF3N7O5 — CID 121455148

IUPAC4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-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]2CN(C(=O)CCOC)[C@@H](C)CO2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H31ClF3N7O5/c1-4-45-20-11-17(29(43)38-23-12-18(7-9-36-23)30(32,33)34)5-6-19(20)25-26-27(35)37-13-22(31)41(26)28(39-25)21-14-40(16(2)15-46-21)24(42)8-10-44-3/h5-7,9,11-13,16,21H,4,8,10,14-15H2,1-3H3,(H2,35,37)(H,36,38,43)/t16-,21+/m0/s1
InChIKeyXYXACBPJTQXFJG-HRAATJIYSA-N
MW662.07 g/mol
LogP5.02
Rot. Bonds9

About 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455148) has the molecular formula C30H31ClF3N7O5 and a molecular weight of 662.07 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455148
Molecular FormulaC30H31ClF3N7O5
Molecular Weight662.07 g/mol
Exact Mass661.20
IUPAC Name4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-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]2CN(C(=O)CCOC)[C@@H](C)CO2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H31ClF3N7O5/c1-4-45-20-11-17(29(43)38-23-12-18(7-9-36-23)30(32,33)34)5-6-19(20)25-26-27(35)37-13-22(31)41(26)28(39-25)21-14-40(16(2)15-46-21)24(42)8-10-44-3/h5-7,9,11-13,16,21H,4,8,10,14-15H2,1-3H3,(H2,35,37)(H,36,38,43)/t16-,21+/m0/s1
InChIKeyXYXACBPJTQXFJG-HRAATJIYSA-N
XLogP5.02
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.07
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455148) is 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-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-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-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]2CN(C(=O)CCOC)[C@@H](C)CO2)n2c(Cl)cnc(N)c12.
What is the InChIKey of 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XYXACBPJTQXFJG-HRAATJIYSA-N. The full InChI is InChI=1S/C30H31ClF3N7O5/c1-4-45-20-11-17(29(43)38-23-12-18(7-9-36-23)30(32,33)34)5-6-19(20)25-26-27(35)37-13-22(31)41(26)28(39-25)21-14-40(16(2)15-46-21)24(42)8-10-44-3/h5-7,9,11-13,16,21H,4,8,10,14-15H2,1-3H3,(H2,35,37)(H,36,38,43)/t16-,21+/m0/s1.
What are the key properties of 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 662.07 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-chloro-3-[(2R,5S)-4-(3-methoxypropanoyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).