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

C34H32F3N7O4 — CID 90283173

IUPAC(2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid
SMILESCOC[C@@]1(Cc2ccccc2)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)O
InChIInChI=1S/C34H32F3N7O4/c1-48-20-33(18-21-5-3-2-4-6-21)13-11-24(19-44(33)32(46)47)30-42-27(28-29(38)40-15-16-43(28)30)22-7-9-23(10-8-22)31(45)41-26-17-25(12-14-39-26)34(35,36)37/h2-10,12,14-17,24H,11,13,18-20H2,1H3,(H2,38,40)(H,46,47)(H,39,41,45)/t24-,33+/m1/s1
InChIKeyHWXZAJONTKVWOA-IANOAQMISA-N
MW659.67 g/mol
LogP6.13
Rot. Bonds8

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

(2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid (PubChem CID 90283173) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid
PubChem CID90283173
Molecular FormulaC34H32F3N7O4
Molecular Weight659.67 g/mol
Exact Mass659.25
IUPAC Name(2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid
SMILESCOC[C@@]1(Cc2ccccc2)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)O
InChIInChI=1S/C34H32F3N7O4/c1-48-20-33(18-21-5-3-2-4-6-21)13-11-24(19-44(33)32(46)47)30-42-27(28-29(38)40-15-16-43(28)30)22-7-9-23(10-8-22)31(45)41-26-17-25(12-14-39-26)34(35,36)37/h2-10,12,14-17,24H,11,13,18-20H2,1H3,(H2,38,40)(H,46,47)(H,39,41,45)/t24-,33+/m1/s1
InChIKeyHWXZAJONTKVWOA-IANOAQMISA-N
XLogP6.13
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid (CID 90283173) is (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid is COC[C@@]1(Cc2ccccc2)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)O.
What is the InChIKey of (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid?
The InChIKey is HWXZAJONTKVWOA-IANOAQMISA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-48-20-33(18-21-5-3-2-4-6-21)13-11-24(19-44(33)32(46)47)30-42-27(28-29(38)40-15-16-43(28)30)22-7-9-23(10-8-22)31(45)41-26-17-25(12-14-39-26)34(35,36)37/h2-10,12,14-17,24H,11,13,18-20H2,1H3,(H2,38,40)(H,46,47)(H,39,41,45)/t24-,33+/m1/s1.
What are the key properties of (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid?
(2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid has a molecular weight of 659.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-benzyl-2-(methoxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90283173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).