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

C31H32F3N7O5 — CID 121455125

IUPAC4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C31H32F3N7O5/c1-17-16-46-23(15-41(17)30(43)18-6-11-45-12-7-18)28-39-25(26-27(35)37-9-10-40(26)28)21-4-3-19(13-22(21)44-2)29(42)38-24-14-20(5-8-36-24)31(32,33)34/h3-5,8-10,13-14,17-18,23H,6-7,11-12,15-16H2,1-2H3,(H2,35,37)(H,36,38,42)/t17-,23+/m0/s1
InChIKeyJIEVTXSEMWXZBK-GAJHUEQPSA-N
MW639.64 g/mol
LogP4.37
Rot. Bonds6

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

4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455125) has the molecular formula C31H32F3N7O5 and a molecular weight of 639.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455125
Molecular FormulaC31H32F3N7O5
Molecular Weight639.64 g/mol
Exact Mass639.24
IUPAC Name4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C31H32F3N7O5/c1-17-16-46-23(15-41(17)30(43)18-6-11-45-12-7-18)28-39-25(26-27(35)37-9-10-40(26)28)21-4-3-19(13-22(21)44-2)29(42)38-24-14-20(5-8-36-24)31(32,33)34/h3-5,8-10,13-14,17-18,23H,6-7,11-12,15-16H2,1-2H3,(H2,35,37)(H,36,38,42)/t17-,23+/m0/s1
InChIKeyJIEVTXSEMWXZBK-GAJHUEQPSA-N
XLogP4.37
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455125) is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)-5-methyl-4-(oxane-4-carbonyl)morpholin-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)C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JIEVTXSEMWXZBK-GAJHUEQPSA-N. The full InChI is InChI=1S/C31H32F3N7O5/c1-17-16-46-23(15-41(17)30(43)18-6-11-45-12-7-18)28-39-25(26-27(35)37-9-10-40(26)28)21-4-3-19(13-22(21)44-2)29(42)38-24-14-20(5-8-36-24)31(32,33)34/h3-5,8-10,13-14,17-18,23H,6-7,11-12,15-16H2,1-2H3,(H2,35,37)(H,36,38,42)/t17-,23+/m0/s1.
What are the key properties of 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 639.64 g/mol, XLogP of 4.37, 6 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)-5-methyl-4-(oxane-4-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).