4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid

C29H21F3N6O4 — CID 121455788

IUPAC4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C4C5C2C2C3C4C52C(=O)O)n2ccnc(N)c12
InChIInChI=1S/C29H21F3N6O4/c1-42-13-8-10(24(39)36-14-9-11(4-5-34-14)29(30,31)32)2-3-12(13)21-22-23(33)35-6-7-38(22)25(37-21)27-15-18-16(27)20-17(27)19(15)28(18,20)26(40)41/h2-9,15-20H,1H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyKPXJLJDFXWFGCN-UHFFFAOYSA-N
MW574.52 g/mol
LogP3.73
Rot. Bonds6

About 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid

4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid (PubChem CID 121455788) has the molecular formula C29H21F3N6O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid
PubChem CID121455788
Molecular FormulaC29H21F3N6O4
Molecular Weight574.52 g/mol
Exact Mass574.16
IUPAC Name4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C4C5C2C2C3C4C52C(=O)O)n2ccnc(N)c12
InChIInChI=1S/C29H21F3N6O4/c1-42-13-8-10(24(39)36-14-9-11(4-5-34-14)29(30,31)32)2-3-12(13)21-22-23(33)35-6-7-38(22)25(37-21)27-15-18-16(27)20-17(27)19(15)28(18,20)26(40)41/h2-9,15-20H,1H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyKPXJLJDFXWFGCN-UHFFFAOYSA-N
XLogP3.73
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid (CID 121455788) is 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C4C5C2C2C3C4C52C(=O)O)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
The InChIKey is KPXJLJDFXWFGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O4/c1-42-13-8-10(24(39)36-14-9-11(4-5-34-14)29(30,31)32)2-3-12(13)21-22-23(33)35-6-7-38(22)25(37-21)27-15-18-16(27)20-17(27)19(15)28(18,20)26(40)41/h2-9,15-20H,1H3,(H2,33,35)(H,40,41)(H,34,36,39).
What are the key properties of 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid?
4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid has a molecular weight of 574.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cubane-1-carboxylic acid is sourced from PubChem (CID 121455788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).