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

C30H32F3N7O4 — CID 121455102

IUPAC4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)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(C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C30H32F3N7O4/c1-17-16-44-23(15-40(17)20-6-11-43-12-7-20)28-38-25(26-27(34)36-9-10-39(26)28)21-4-3-18(13-22(21)42-2)29(41)37-24-14-19(5-8-35-24)30(31,32)33/h3-5,8-10,13-14,17,20,23H,6-7,11-12,15-16H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,23+/m0/s1
InChIKeyZBVODKJLTDVQKS-GAJHUEQPSA-N
MW611.63 g/mol
LogP4.59
Rot. Bonds6

About 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)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-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455102) has the molecular formula C30H32F3N7O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)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-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455102
Molecular FormulaC30H32F3N7O4
Molecular Weight611.63 g/mol
Exact Mass611.25
IUPAC Name4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)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(C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C30H32F3N7O4/c1-17-16-44-23(15-40(17)20-6-11-43-12-7-20)28-38-25(26-27(34)36-9-10-39(26)28)21-4-3-18(13-22(21)42-2)29(41)37-24-14-19(5-8-35-24)30(31,32)33/h3-5,8-10,13-14,17,20,23H,6-7,11-12,15-16H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,23+/m0/s1
InChIKeyZBVODKJLTDVQKS-GAJHUEQPSA-N
XLogP4.59
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.63
LogP ≤ 54.59
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-(oxan-4-yl)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-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455102) is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)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(C3CCOCC3)[C@@H](C)CO2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZBVODKJLTDVQKS-GAJHUEQPSA-N. The full InChI is InChI=1S/C30H32F3N7O4/c1-17-16-44-23(15-40(17)20-6-11-43-12-7-20)28-38-25(26-27(34)36-9-10-39(26)28)21-4-3-18(13-22(21)42-2)29(41)37-24-14-19(5-8-35-24)30(31,32)33/h3-5,8-10,13-14,17,20,23H,6-7,11-12,15-16H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,23+/m0/s1.
What are the key properties of 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)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-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 611.63 g/mol, XLogP of 4.59, 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-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).