8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid

C30H28F3N7O5 — CID 71223043

IUPAC8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(C(=O)O)n34)C2)COC1
InChIInChI=1S/C30H28F3N7O5/c1-29(14-45-15-29)28(44)39-10-2-3-18(13-39)25-38-22(23-24(34)36-12-20(27(42)43)40(23)25)16-4-6-17(7-5-16)26(41)37-21-11-19(8-9-35-21)30(31,32)33/h4-9,11-12,18H,2-3,10,13-15H2,1H3,(H2,34,36)(H,42,43)(H,35,37,41)/t18-/m1/s1
InChIKeyZCWLKPJOLWAQLA-GOSISDBHSA-N
MW623.59 g/mol
LogP4.09
Rot. Bonds6

About 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid

8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 71223043) has the molecular formula C30H28F3N7O5 and a molecular weight of 623.59 g/mol. Its IUPAC name is 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID71223043
Molecular FormulaC30H28F3N7O5
Molecular Weight623.59 g/mol
Exact Mass623.21
IUPAC Name8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(C(=O)O)n34)C2)COC1
InChIInChI=1S/C30H28F3N7O5/c1-29(14-45-15-29)28(44)39-10-2-3-18(13-39)25-38-22(23-24(34)36-12-20(27(42)43)40(23)25)16-4-6-17(7-5-16)26(41)37-21-11-19(8-9-35-21)30(31,32)33/h4-9,11-12,18H,2-3,10,13-15H2,1H3,(H2,34,36)(H,42,43)(H,35,37,41)/t18-/m1/s1
InChIKeyZCWLKPJOLWAQLA-GOSISDBHSA-N
XLogP4.09
TPSA165.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid (CID 71223043) is 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(C(=O)O)n34)C2)COC1.
What is the InChIKey of 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is ZCWLKPJOLWAQLA-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28F3N7O5/c1-29(14-45-15-29)28(44)39-10-2-3-18(13-39)25-38-22(23-24(34)36-12-20(27(42)43)40(23)25)16-4-6-17(7-5-16)26(41)37-21-11-19(8-9-35-21)30(31,32)33/h4-9,11-12,18H,2-3,10,13-15H2,1H3,(H2,34,36)(H,42,43)(H,35,37,41)/t18-/m1/s1.
What are the key properties of 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid?
8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 623.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 71223043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).