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

C28H26F3N7O4 — CID 121455756

IUPAC3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid
SMILESNc1nccn2c([C@H]3CN(C4CC(C(=O)O)C4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H26F3N7O4/c29-28(30,31)18-5-6-33-21(13-18)35-26(39)16-3-1-15(2-4-16)22-23-24(32)34-7-8-38(23)25(36-22)20-14-37(9-10-42-20)19-11-17(12-19)27(40)41/h1-8,13,17,19-20H,9-12,14H2,(H2,32,34)(H,40,41)(H,33,35,39)/t17?,19?,20-/m1/s1
InChIKeySUJVFPJYUQBMFA-LYBXBRPPSA-N
MW581.56 g/mol
LogP3.88
Rot. Bonds6

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

3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid (PubChem CID 121455756) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid
PubChem CID121455756
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid
SMILESNc1nccn2c([C@H]3CN(C4CC(C(=O)O)C4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H26F3N7O4/c29-28(30,31)18-5-6-33-21(13-18)35-26(39)16-3-1-15(2-4-16)22-23-24(32)34-7-8-38(23)25(36-22)20-14-37(9-10-42-20)19-11-17(12-19)27(40)41/h1-8,13,17,19-20H,9-12,14H2,(H2,32,34)(H,40,41)(H,33,35,39)/t17?,19?,20-/m1/s1
InChIKeySUJVFPJYUQBMFA-LYBXBRPPSA-N
XLogP3.88
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid (CID 121455756) is 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid is Nc1nccn2c([C@H]3CN(C4CC(C(=O)O)C4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid?
The InChIKey is SUJVFPJYUQBMFA-LYBXBRPPSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c29-28(30,31)18-5-6-33-21(13-18)35-26(39)16-3-1-15(2-4-16)22-23-24(32)34-7-8-38(23)25(36-22)20-14-37(9-10-42-20)19-11-17(12-19)27(40)41/h1-8,13,17,19-20H,9-12,14H2,(H2,32,34)(H,40,41)(H,33,35,39)/t17?,19?,20-/m1/s1.
What are the key properties of 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid?
3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid has a molecular weight of 581.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 121455756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).