5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid

C35H34F3N7O6 — CID 118556794

IUPAC5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c(C4CCC(CO)N(C(=O)O)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C35H34F3N7O6/c1-50-26-10-8-22(27(16-26)51-2)17-41-31-30-29(43-32(44(30)14-13-40-31)23-7-9-25(19-46)45(18-23)34(48)49)20-3-5-21(6-4-20)33(47)42-28-15-24(11-12-39-28)35(36,37)38/h3-6,8,10-16,23,25,46H,7,9,17-19H2,1-2H3,(H,40,41)(H,48,49)(H,39,42,47)
InChIKeyCUMQNEPABWPOBW-UHFFFAOYSA-N
MW705.69 g/mol
LogP5.91
Rot. Bonds10

About 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid

5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 118556794) has the molecular formula C35H34F3N7O6 and a molecular weight of 705.69 g/mol. Its IUPAC name is 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid
PubChem CID118556794
Molecular FormulaC35H34F3N7O6
Molecular Weight705.69 g/mol
Exact Mass705.25
IUPAC Name5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c(C4CCC(CO)N(C(=O)O)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C35H34F3N7O6/c1-50-26-10-8-22(27(16-26)51-2)17-41-31-30-29(43-32(44(30)14-13-40-31)23-7-9-25(19-46)45(18-23)34(48)49)20-3-5-21(6-4-20)33(47)42-28-15-24(11-12-39-28)35(36,37)38/h3-6,8,10-16,23,25,46H,7,9,17-19H2,1-2H3,(H,40,41)(H,48,49)(H,39,42,47)
InChIKeyCUMQNEPABWPOBW-UHFFFAOYSA-N
XLogP5.91
TPSA163.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid (CID 118556794) is 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid is COc1ccc(CNc2nccn3c(C4CCC(CO)N(C(=O)O)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
The InChIKey is CUMQNEPABWPOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O6/c1-50-26-10-8-22(27(16-26)51-2)17-41-31-30-29(43-32(44(30)14-13-40-31)23-7-9-25(19-46)45(18-23)34(48)49)20-3-5-21(6-4-20)33(47)42-28-15-24(11-12-39-28)35(36,37)38/h3-6,8,10-16,23,25,46H,7,9,17-19H2,1-2H3,(H,40,41)(H,48,49)(H,39,42,47).
What are the key properties of 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid?
5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 705.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 118556794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).