(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid

C54H58F3N7O7Si — CID 90283488

IUPAC(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c([C@@]4(C(C)(C)C)CN(C(=O)O)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CO4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C54H58F3N7O7Si/c1-51(2,3)53(34-64(50(66)67)39(32-70-53)33-71-72(52(4,5)6,41-15-11-9-12-16-41)42-17-13-10-14-18-42)49-62-45(35-19-21-36(22-20-35)48(65)61-44-29-38(25-26-58-44)54(55,56)57)46-47(59-27-28-63(46)49)60-31-37-23-24-40(68-7)30-43(37)69-8/h9-30,39H,31-34H2,1-8H3,(H,59,60)(H,66,67)(H,58,61,65)/t39-,53-/m1/s1
InChIKeySYJCNVXVOWCRLF-ROXLDNMXSA-N
MW1002.18 g/mol
LogP9.89
Rot. Bonds14

About (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid

(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid (PubChem CID 90283488) has the molecular formula C54H58F3N7O7Si and a molecular weight of 1002.18 g/mol. Its IUPAC name is (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid
PubChem CID90283488
Molecular FormulaC54H58F3N7O7Si
Molecular Weight1002.18 g/mol
Exact Mass1001.41
IUPAC Name(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c([C@@]4(C(C)(C)C)CN(C(=O)O)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CO4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C54H58F3N7O7Si/c1-51(2,3)53(34-64(50(66)67)39(32-70-53)33-71-72(52(4,5)6,41-15-11-9-12-16-41)42-17-13-10-14-18-42)49-62-45(35-19-21-36(22-20-35)48(65)61-44-29-38(25-26-58-44)54(55,56)57)46-47(59-27-28-63(46)49)60-31-37-23-24-40(68-7)30-43(37)69-8/h9-30,39H,31-34H2,1-8H3,(H,59,60)(H,66,67)(H,58,61,65)/t39-,53-/m1/s1
InChIKeySYJCNVXVOWCRLF-ROXLDNMXSA-N
XLogP9.89
TPSA161.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.18
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid?
The IUPAC name of (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid (CID 90283488) is (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid is COc1ccc(CNc2nccn3c([C@@]4(C(C)(C)C)CN(C(=O)O)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CO4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid?
The InChIKey is SYJCNVXVOWCRLF-ROXLDNMXSA-N. The full InChI is InChI=1S/C54H58F3N7O7Si/c1-51(2,3)53(34-64(50(66)67)39(32-70-53)33-71-72(52(4,5)6,41-15-11-9-12-16-41)42-17-13-10-14-18-42)49-62-45(35-19-21-36(22-20-35)48(65)61-44-29-38(25-26-58-44)54(55,56)57)46-47(59-27-28-63(46)49)60-31-37-23-24-40(68-7)30-43(37)69-8/h9-30,39H,31-34H2,1-8H3,(H,59,60)(H,66,67)(H,58,61,65)/t39-,53-/m1/s1.
What are the key properties of (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid?
(2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid has a molecular weight of 1002.18 g/mol, XLogP of 9.89, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 90283488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).